9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene

C67H8 — CID 139252672

IUPAC9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene
SMILESCc1ccccc1C12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62
InChIInChI=1S/C67H8/c1-6-4-2-3-5-7(6)67-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(67)62(52)63(53)66(59)67/h2-5,64H,1H3
InChIKeyXAGHNVWIMSCHTG-UHFFFAOYSA-N
MW812.80 g/mol
LogP18.50
Rot. Bonds1

About 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene

9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene (PubChem CID 139252672) has the molecular formula C67H8 and a molecular weight of 812.80 g/mol. Its IUPAC name is 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene.

Molecular Properties

Compound Name9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene
PubChem CID139252672
Molecular FormulaC67H8
Molecular Weight812.80 g/mol
Exact Mass812.06
IUPAC Name9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene
SMILESCc1ccccc1C12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62
InChIInChI=1S/C67H8/c1-6-4-2-3-5-7(6)67-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(67)62(52)63(53)66(59)67/h2-5,64H,1H3
InChIKeyXAGHNVWIMSCHTG-UHFFFAOYSA-N
XLogP18.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.80
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(2-methylphenyl)-1H-acenaphthylen-1-ol
CID 134887514
N-[1-(2-methylphenyl)cyclopropyl]thiohydroxylamine
CID 144873991
methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate
CID 139252675
9-(2-methylphenyl)bicyclo[3.3.1]nonan-9-ol
CID 10878971
1-(2-bromo-1-methylcyclopropyl)-2-methylbenzene
CID 102395819
(2S,3R)-1,2,3-trimethyl-2-(2-methylphenyl)aziridine
CID 25150644
1,2-xylene
CID 173422016
CID 175377072
CID 175377072
9-methyl-9-(2-methylphenyl)fluorene
CID 14387659
2,2-bis(2-methylphenyl)adamantane
CID 173019574
(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 131862528
3-fluoro-3-(2-methylphenyl)cyclopentan-1-amine
CID 112565649

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene?
The IUPAC name of 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene (CID 139252672) is 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene.
What is the SMILES notation for 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene?
The canonical SMILES for 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene is Cc1ccccc1C12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62.
What is the InChIKey of 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene?
The InChIKey is XAGHNVWIMSCHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H8/c1-6-4-2-3-5-7(6)67-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(67)62(52)63(53)66(59)67/h2-5,64H,1H3.
What are the key properties of 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene?
9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene has a molecular weight of 812.80 g/mol, XLogP of 18.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylphenyl)-1H-(C60-Ih)[5,6]fullerene is sourced from PubChem (CID 139252672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).