[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone

C58H63O9P — CID 158246107

IUPAC[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)c1c(P(=O)(CC(C)CC(C)(C)C)c2ccccc2)cc(C(=O)c2c(C)cc(C)cc2C)c(C(=O)c2c(C)cc(C)cc2C)c1C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C58H63O9P/c1-33-26-36(4)47(37(5)27-33)54(59)41-30-46(68(63,40-20-16-15-17-21-40)32-35(3)31-58(8,9)10)52(56(61)50-42(64-11)22-18-23-43(50)65-12)53(57(62)51-44(66-13)24-19-25-45(51)67-14)49(41)55(60)48-38(6)28-34(2)29-39(48)7/h15-30,35H,31-32H2,1-14H3
InChIKeyGGDDIEUIKGSGST-UHFFFAOYSA-N
MW935.11 g/mol
LogP11.88
Rot. Bonds17

About [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone

[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 158246107) has the molecular formula C58H63O9P and a molecular weight of 935.11 g/mol. Its IUPAC name is [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
PubChem CID158246107
Molecular FormulaC58H63O9P
Molecular Weight935.11 g/mol
Exact Mass934.42
IUPAC Name[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)c1c(P(=O)(CC(C)CC(C)(C)C)c2ccccc2)cc(C(=O)c2c(C)cc(C)cc2C)c(C(=O)c2c(C)cc(C)cc2C)c1C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C58H63O9P/c1-33-26-36(4)47(37(5)27-33)54(59)41-30-46(68(63,40-20-16-15-17-21-40)32-35(3)31-58(8,9)10)52(56(61)50-42(64-11)22-18-23-43(50)65-12)53(57(62)51-44(66-13)24-19-25-45(51)67-14)49(41)55(60)48-38(6)28-34(2)29-39(48)7/h15-30,35H,31-32H2,1-14H3
InChIKeyGGDDIEUIKGSGST-UHFFFAOYSA-N
XLogP11.88
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.11
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[benzoyl(ethyl)phosphoryl]-phenylmethanone;[(2,6-dimethoxybenzoyl)-ethylphosphoryl]-(2,6-dimethoxyphenyl)methanone;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone;1-[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]propan-1-one;[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161355770
[(2-methoxy-6-methylbenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2-methoxy-6-methylphenyl)methanone
CID 164973475
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183774
[2-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]-(2,6-dimethoxyphenyl)methanone
CID 158862858
(2,6-dimethoxybenzoyl)-oxo-(2,4,4-trimethylpentyl)phosphanium;bis((1-hydroxycyclohexyl)-phenylmethanone);methane;[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161205653
(2,6-dimethoxyphenyl)-(2,4,5-trimethylphenyl)methanone
CID 112698836
(2,6-dimethoxybenzoyl)-oxo-[2-(2,4,6-trimethylbenzoyl)phenyl]phosphanium
CID 173245685
(2,6-dichlorophenyl)-[phenyl(2,4,4-trimethylpentyl)phosphoryl]methanone
CID 18514057
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene
CID 152721389
[butan-2-yl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183485

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone (CID 158246107) is [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone is COc1cccc(OC)c1C(=O)c1c(P(=O)(CC(C)CC(C)(C)C)c2ccccc2)cc(C(=O)c2c(C)cc(C)cc2C)c(C(=O)c2c(C)cc(C)cc2C)c1C(=O)c1c(OC)cccc1OC.
What is the InChIKey of [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is GGDDIEUIKGSGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63O9P/c1-33-26-36(4)47(37(5)27-33)54(59)41-30-46(68(63,40-20-16-15-17-21-40)32-35(3)31-58(8,9)10)52(56(61)50-42(64-11)22-18-23-43(50)65-12)53(57(62)51-44(66-13)24-19-25-45(51)67-14)49(41)55(60)48-38(6)28-34(2)29-39(48)7/h15-30,35H,31-32H2,1-14H3.
What are the key properties of [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone?
[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 935.11 g/mol, XLogP of 11.88, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 158246107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).