4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

C50H64 — CID 140680482

IUPAC4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESCCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(-c2c(C)cccc2C)ccc1-c1ccc(-c2c(C)cccc2C)cc13
InChIInChI=1S/C50H64/c1-7-9-11-13-15-23-39-31-49-33-40(24-16-14-12-10-8-2)34-50(49,32-39)46-30-42(48-37(5)21-18-22-38(48)6)26-28-44(46)43-27-25-41(29-45(43)49)47-35(3)19-17-20-36(47)4/h17-22,25-30,39-40H,7-16,23-24,31-34H2,1-6H3
InChIKeyBFEMDAYPUPRVIA-UHFFFAOYSA-N
MW665.06 g/mol
LogP14.95
Rot. Bonds14

About 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (PubChem CID 140680482) has the molecular formula C50H64 and a molecular weight of 665.06 g/mol. Its IUPAC name is 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.

Molecular Properties

Compound Name4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
PubChem CID140680482
Molecular FormulaC50H64
Molecular Weight665.06 g/mol
Exact Mass664.50
IUPAC Name4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESCCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(-c2c(C)cccc2C)ccc1-c1ccc(-c2c(C)cccc2C)cc13
InChIInChI=1S/C50H64/c1-7-9-11-13-15-23-39-31-49-33-40(24-16-14-12-10-8-2)34-50(49,32-39)46-30-42(48-37(5)21-18-22-38(48)6)26-28-44(46)43-27-25-41(29-45(43)49)47-35(3)19-17-20-36(47)4/h17-22,25-30,39-40H,7-16,23-24,31-34H2,1-6H3
InChIKeyBFEMDAYPUPRVIA-UHFFFAOYSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene with MolForge

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Related Compounds

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CID 10585684
2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-decyl-1,1,2,2-tetramethylcyclopentane
CID 151279869
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
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2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The IUPAC name of 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (CID 140680482) is 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.
What is the SMILES notation for 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The canonical SMILES for 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is CCCCCCCC1CC23CC(CCCCCCC)CC2(C1)c1cc(-c2c(C)cccc2C)ccc1-c1ccc(-c2c(C)cccc2C)cc13.
What is the InChIKey of 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The InChIKey is BFEMDAYPUPRVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64/c1-7-9-11-13-15-23-39-31-49-33-40(24-16-14-12-10-8-2)34-50(49,32-39)46-30-42(48-37(5)21-18-22-38(48)6)26-28-44(46)43-27-25-41(29-45(43)49)47-35(3)19-17-20-36(47)4/h17-22,25-30,39-40H,7-16,23-24,31-34H2,1-6H3.
What are the key properties of 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene has a molecular weight of 665.06 g/mol, XLogP of 14.95, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is sourced from PubChem (CID 140680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).