1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene

C35H37OP — CID 11027548

IUPAC1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C35H37OP/c1-3-5-7-17-25-34-31(18-6-4-2)26-29(27-35(34)30-19-11-8-12-20-30)28-37(36,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h8-16,19-24,26-27H,3-7,18,28H2,1-2H3
InChIKeyGGTGWWAFTFHKNB-UHFFFAOYSA-N
MW504.65 g/mol
LogP8.75
Rot. Bonds10

About 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene

1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene (PubChem CID 11027548) has the molecular formula C35H37OP and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene.

Molecular Properties

Compound Name1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
PubChem CID11027548
Molecular FormulaC35H37OP
Molecular Weight504.65 g/mol
Exact Mass504.26
IUPAC Name1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C35H37OP/c1-3-5-7-17-25-34-31(18-6-4-2)26-29(27-35(34)30-19-11-8-12-20-30)28-37(36,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h8-16,19-24,26-27H,3-7,18,28H2,1-2H3
InChIKeyGGTGWWAFTFHKNB-UHFFFAOYSA-N
XLogP8.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
CID 10907591
3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
CID 15326872
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225
1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
CID 10595110
1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
CID 11109766
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
1-(diphenylphosphorylmethyl)-4-ethylbenzene
CID 160537726
1,4-dibutyl-2-ethyl-5-(2-phenylphenyl)benzene
CID 174571021
2,6-bis(diphenylphosphorylmethyl)-4-octyl-1-oxidopyridin-1-ium
CID 101234152
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene?
The IUPAC name of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene (CID 11027548) is 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene.
What is the SMILES notation for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene?
The canonical SMILES for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene is CCCCC#Cc1c(CCCC)cc(CP(=O)(c2ccccc2)c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene?
The InChIKey is GGTGWWAFTFHKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37OP/c1-3-5-7-17-25-34-31(18-6-4-2)26-29(27-35(34)30-19-11-8-12-20-30)28-37(36,32-21-13-9-14-22-32)33-23-15-10-16-24-33/h8-16,19-24,26-27H,3-7,18,28H2,1-2H3.
What are the key properties of 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene?
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene has a molecular weight of 504.65 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene is sourced from PubChem (CID 11027548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).