[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone

C34H43O2P — CID 174970752

IUPAC[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone
SMILESCCCCCc1ccc(P(C(=O)c2c(C)cccc2C)C(=O)c2c(C)cccc2C)c(CCCCC)c1
InChIInChI=1S/C34H43O2P/c1-7-9-11-19-28-21-22-30(29(23-28)20-12-10-8-2)37(33(35)31-24(3)15-13-16-25(31)4)34(36)32-26(5)17-14-18-27(32)6/h13-18,21-23H,7-12,19-20H2,1-6H3
InChIKeyVVWXWMURTPKZSB-UHFFFAOYSA-N
MW514.69 g/mol
LogP9.17
Rot. Bonds13

About [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone

[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone (PubChem CID 174970752) has the molecular formula C34H43O2P and a molecular weight of 514.69 g/mol. Its IUPAC name is [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone
PubChem CID174970752
Molecular FormulaC34H43O2P
Molecular Weight514.69 g/mol
Exact Mass514.30
IUPAC Name[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone
SMILESCCCCCc1ccc(P(C(=O)c2c(C)cccc2C)C(=O)c2c(C)cccc2C)c(CCCCC)c1
InChIInChI=1S/C34H43O2P/c1-7-9-11-19-28-21-22-30(29(23-28)20-12-10-8-2)37(33(35)31-24(3)15-13-16-25(31)4)34(36)32-26(5)17-14-18-27(32)6/h13-18,21-23H,7-12,19-20H2,1-6H3
InChIKeyVVWXWMURTPKZSB-UHFFFAOYSA-N
XLogP9.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
(2,4-dipentylphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 172836977
2-heptyl-6-methylbenzoyl chloride
CID 22919764
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
1,2-dimethyl-4-octylbenzene
CID 14044616
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
4-nonyl-2-pentylphenol
CID 86162849
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
bis[2,4-di(nonyl)phenyl]-trihydroxy-λ5-phosphane
CID 57324563

Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone (CID 174970752) is [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone is CCCCCc1ccc(P(C(=O)c2c(C)cccc2C)C(=O)c2c(C)cccc2C)c(CCCCC)c1.
What is the InChIKey of [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone?
The InChIKey is VVWXWMURTPKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43O2P/c1-7-9-11-19-28-21-22-30(29(23-28)20-12-10-8-2)37(33(35)31-24(3)15-13-16-25(31)4)34(36)32-26(5)17-14-18-27(32)6/h13-18,21-23H,7-12,19-20H2,1-6H3.
What are the key properties of [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone?
[(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone has a molecular weight of 514.69 g/mol, XLogP of 9.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dimethylbenzoyl)-(2,4-dipentylphenyl)phosphanyl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 174970752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).