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CAS 135113-16-5 FULLERENE-C84 molecular structure lightbox
CAS RN: 135113-16-5

FULLERENE-C84

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Batchno.20260106 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS135113-16-5
  • Purity/Analytical Methods: >99.0%
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135113-16-5 / FULLERENE-C84

Standard CAS: 135113-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135113-16-5
Multi CAS
No
Molecular Formula
C84
Molecular Weight
1008.900000
Exact Mass
1008.000000
SMILES
C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C(C1=C1C(=C36)C(=C7%10)C(=C%11%14)C(=C%18%15)C1=C%22%19)C1=C2C2=C4C3=C4C5=C8C5=C6C9=C%12C7=C8C%13=C%16C9=C%10C%17=C%20C%11=C%12C%21=C1C1=C2C2=C3C3=C%13C%14=C2C1=C%12C1=C%14C2=C(C%10=C%111)C9=C8C1=C2C%13=C(C5=C43)C6=C71
InChI
InChI=1S/C84/c1-2-26-29-9-11-36-39-16-18-42-44-22-21-43-41-14-13-35-32-7-5(27-25(1)61(26)73-74(62(27)32)77(67(35)41)81(70(43)44)78(68(39)42)75(73)64(29)36)51-6-8-33-38-15(55(13)53(7)8)17-45-46-23(59(21)57(14)17)24-48-47-20(58(18)60(22)24)19-40-37-12(54(11)56(16)19)10-34-30-4(50(2)52(9)10)3(49(1)51)28-31(6)65(33)79-76(63(28)30)80(66(34)37)83(71(40)47)84(72(46)48)82(79)69(38)45
InChIKey
FQRWAZOLUJHNDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Aromatic heavy atom count
84
Molar refractivity
365.06
TPSA
0.0000

LogP / Solubility

WLOGP
24.82
MLOGP
21.94
XLogP3
25.6
Consensus LogP
24.12
Log S (ESOL)
-22.47
Class (ESOL)
Insoluble
Log S (Ali)
-25.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.82
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)
8.75

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

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