4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene

C32H44 — CID 10670225

IUPAC4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
SMILESCCCCC#Cc1c(-c2ccccc2)cc2c(c1CCCC)CCCCCCCCCC2
InChIInChI=1S/C32H44/c1-3-5-7-18-25-31-30(23-6-4-2)29-24-19-13-11-9-8-10-12-15-22-28(29)26-32(31)27-20-16-14-17-21-27/h14,16-17,20-21,26H,3-13,15,19,22-24H2,1-2H3
InChIKeyDPKMIBPHAUYBIB-UHFFFAOYSA-N
MW428.70 g/mol
LogP9.46
Rot. Bonds6

About 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene

4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene (PubChem CID 10670225) has the molecular formula C32H44 and a molecular weight of 428.70 g/mol. Its IUPAC name is 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene.

Molecular Properties

Compound Name4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
PubChem CID10670225
Molecular FormulaC32H44
Molecular Weight428.70 g/mol
Exact Mass428.34
IUPAC Name4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
SMILESCCCCC#Cc1c(-c2ccccc2)cc2c(c1CCCC)CCCCCCCCCC2
InChIInChI=1S/C32H44/c1-3-5-7-18-25-31-30(23-6-4-2)29-24-19-13-11-9-8-10-12-15-22-28(29)26-32(31)27-20-16-14-17-21-27/h14,16-17,20-21,26H,3-13,15,19,22-24H2,1-2H3
InChIKeyDPKMIBPHAUYBIB-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene with MolForge

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Related Compounds

3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
CID 15326872
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
CID 11027548
5-methyl-6,7-diphenyl-1,2,3,4-tetrahydronaphthalene
CID 170671649
1-butyl-3,6-dimethyl-2,7-diphenyl-9H-fluorene
CID 87754268
5-hex-1-ynyl-2-methoxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulene
CID 141373591
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
CID 10907591
1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
CID 15326869
4,6-dibutyl-2,3-dihydro-1H-inden-5-ol
CID 154132660
4-phenyl-3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 178126130
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
4,7-dibutyl-5-phenyl-1,3-dihydro-2-benzofuran
CID 70876576
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene?
The IUPAC name of 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene (CID 10670225) is 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene.
What is the SMILES notation for 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene?
The canonical SMILES for 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene is CCCCC#Cc1c(-c2ccccc2)cc2c(c1CCCC)CCCCCCCCCC2.
What is the InChIKey of 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene?
The InChIKey is DPKMIBPHAUYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44/c1-3-5-7-18-25-31-30(23-6-4-2)29-24-19-13-11-9-8-10-12-15-22-28(29)26-32(31)27-20-16-14-17-21-27/h14,16-17,20-21,26H,3-13,15,19,22-24H2,1-2H3.
What are the key properties of 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene?
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene has a molecular weight of 428.70 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene is sourced from PubChem (CID 10670225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).