CAS 131159-39-2 Fullerene C60 molecular structure

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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

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

Aromatic heavy atom count

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

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

5.47

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

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