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CAS 131159-39-2 Fullerene C60 molecular structure lightbox
CAS RN: 131159-39-2

Fullerene C60

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  • Product code: starshine_CAS131159-39-2
  • Purity/Analytical Methods: >99.0%
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131159-39-2 / (C60-Ih)[5,6]fullerene

Standard CAS: 131159-39-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131159-39-2
Multi CAS
No
Molecular Formula
C60
Molecular Weight
720.600000
Exact Mass
720.000000
SMILES
C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23
InChI
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
InChIKey
XMWRBQBLMFGWIX-UHFFFAOYSA-N

Physical Properties

Melting Point
At 260 K, a first-order phase transition from face-centered cubic crystal structure to a simple cubic structure is observed, accompanied by a lattice contraction. ... At 90 K the molecules rearrange to attain the best global minimum. ... At this temperature, the rotational degrees of freedom are frozen, and the solid structure is designated as a pseudo-face-centered cubic crystal structure. C70 Fullerene is rotationally disordered at room temperature and undergoes a transition to a low-temperature phase.
Density
1.72 g/cu cm /Solid state/
Physical Description
Black odorless powder
Appearance
Spherical aromatic molecule with a hollow truncated-icosahedron structure, similar to a soccer ball. /C60/ Polyhedral cages made up of entirely five-and six-membered rings ... fullerenes contain 2(10+N) carbon atoms ... the smallest conceivable fullerene is C20, and all fullerenes must contain an even number of carbon atoms. Solutions of C60 fullerene in hydrocarbon solvents are magenta ... C70 fullerene are port-wine red. In some solvents C76 /and C84/ fullerene gives yellow-green solutions ... C82 fullerene has a less greenish tinge. Solutions of C78 fullerene are golden chestnut brown
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
60
Molar refractivity
260.76
TPSA
0.0000

LogP / Solubility

WLOGP
17.73
MLOGP
15.66
XLogP3
18.3
Consensus LogP
17.23
Log S (ESOL)
-16.22
Class (ESOL)
Insoluble
Log S (Ali)
-18.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (22.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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