[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone

C53H66O11P2 — CID 175735912

IUPAC[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
SMILESCC1=C(P(O)O)C=C(C(=O)c2c(C)cccc2C)C(C)(C)C1C(=O)c1c(C)cccc1C.COc1cccc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C27H31O4P.C26H35O7P/c1-15-10-8-11-16(2)22(15)25(28)20-14-21(32(30)31)19(5)24(27(20,6)7)26(29)23-17(3)12-9-13-18(23)4;1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8/h8-14,24,30-31H,1-7H3;9-14,17H,15-16H2,1-8H3
InChIKeyPNWOQEIILNYHFS-UHFFFAOYSA-N
MW941.05 g/mol
LogP12.28
Rot. Bonds16

About [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone

[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 175735912) has the molecular formula C53H66O11P2 and a molecular weight of 941.05 g/mol. Its IUPAC name is [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
PubChem CID175735912
Molecular FormulaC53H66O11P2
Molecular Weight941.05 g/mol
Exact Mass940.41
IUPAC Name[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
SMILESCC1=C(P(O)O)C=C(C(=O)c2c(C)cccc2C)C(C)(C)C1C(=O)c1c(C)cccc1C.COc1cccc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C27H31O4P.C26H35O7P/c1-15-10-8-11-16(2)22(15)25(28)20-14-21(32(30)31)19(5)24(27(20,6)7)26(29)23-17(3)12-9-13-18(23)4;1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8/h8-14,24,30-31H,1-7H3;9-14,17H,15-16H2,1-8H3
InChIKeyPNWOQEIILNYHFS-UHFFFAOYSA-N
XLogP12.28
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.05
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[(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
[[2,6-bis(methylperoxy)benzoyl]-(2,4,4-trimethylpentyl)phosphoryl]-[2,6-bis(methylperoxy)phenyl]methanone
CID 141389570
[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
[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
[(2-ethoxy-6-methoxybenzoyl)-(2-methylpropyl)phosphoryl]-(2-ethoxy-6-methoxyphenyl)methanone
CID 86171400
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818
[2-(2,6-dimethoxybenzoyl)-1-(2,6-dimethoxyphenyl)-3,5,5-trimethyl-1-oxohexan-2-yl] dihydrogen phosphate;hydrate
CID 69203582
(2,6-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722767
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 158412646
2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
CID 66769792

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone (CID 175735912) is [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone is CC1=C(P(O)O)C=C(C(=O)c2c(C)cccc2C)C(C)(C)C1C(=O)c1c(C)cccc1C.COc1cccc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is PNWOQEIILNYHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O4P.C26H35O7P/c1-15-10-8-11-16(2)22(15)25(28)20-14-21(32(30)31)19(5)24(27(20,6)7)26(29)23-17(3)12-9-13-18(23)4;1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8/h8-14,24,30-31H,1-7H3;9-14,17H,15-16H2,1-8H3.
What are the key properties of [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?
[3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 941.05 g/mol, XLogP of 12.28, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2,6-dimethylbenzoyl)-2,4,4-trimethylcyclohexa-1,5-dien-1-yl]phosphonous acid;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 175735912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).