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CAS 136316-32-0 FULLERENE C78 molecular structure lightbox
CAS RN: 136316-32-0

FULLERENE C78

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136316-32-0
  • Purity/Analytical Methods: >99.0%
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136316-32-0 / tetracontacyclo[25.6.5.516,28.44,32.35,11.321,34.28,10.212,15.222,35.229,31.113,20.124,38.02,6.014,19.017,25.018,23.030,37.033,36.547,54.446,53.448,58.126,51.150,52.03,45.07,42.09,61.039,40.041,43.044,63.049,76.055,78.056,62.057,68.059,64.060,67.065,69.066,71.070,73.072,75.074,77]octaheptaconta-1,3(45),4(48),5(61),6,8,10,12,14,16,18,20,22,24(39),25,27(38),28,30,32,34(42),35(40),36,41(43),44(63),46,49(76),50(77),51,53,55(78),56(62),57,59,64,66,68,70(73),71,74-nonatriacontaene

Standard CAS: 136316-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136316-32-0
Multi CAS
No
Molecular Formula
C78
Molecular Weight
936.800000
Exact Mass
936.000000
SMILES
C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%12C%12=C%17C%18=C%16C%16=C%19C%20=C(C1=C5C(=C%18%20)C%17=C6C8=C%11%12)C1=C5C%19=C6C8=C%11C5=C5C(=C21)C1=C3C2=C3C%12=C1C1=C5C%11=C5C%11=C8C(=C%14C8=C%11C%11=C%14C(=C%12C1=C%115)C1=C3C(=C9C3=C1C%14=C8C%13=C%103)C7=C42)C6=C%16%15
InChI
InChI=1S/C78/c1-2-6-14-30-22-10(2)26-25-9(1)21-29-13-5(1)17-18(6)38-34(14)58-72-50(30)66-42(22)54-46(26)69-45(25)53-41(21)65-49(29)71-57-33(13)37(17)61-62(38)78-64-40-20-8-4-3-7-15-31-23-11(3)27-28-12(4)24-32-16(8)36(40)60(76(58)78)74(72)52(32)68(66)44(24)56(54)48(28)70(69)47(27)55(53)43(23)67(65)51(31)73(71)59-35(15)39(19(7)20)63(64)77(61)75(57)59
InChIKey
VELSFHQDWXAPNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
78
Molar refractivity
338.99
TPSA
0.0000

LogP / Solubility

WLOGP
23.05
MLOGP
20.37
XLogP3
19
Consensus LogP
20.81
Log S (ESOL)
-20.91
Class (ESOL)
Insoluble
Log S (Ali)
-23.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.88
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)
7.93

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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