[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone

C48H45O4P — CID 172706516

IUPAC[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone
SMILESCc1cc(C)c(C(=O)c2cccc(P(=O)(C(=O)c3ccccc3)c3cc(-c4ccccc4)c(C)c(C)c3C)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H45O4P/c1-28-23-30(3)43(31(4)24-28)46(49)39-21-16-22-41(45(39)47(50)44-32(5)25-29(2)26-33(44)6)53(52,48(51)38-19-14-11-15-20-38)42-27-40(35(8)34(7)36(42)9)37-17-12-10-13-18-37/h10-27H,1-9H3
InChIKeyDQUJXZWGIXDGOE-UHFFFAOYSA-N
MW716.86 g/mol
LogP10.75
Rot. Bonds9

About [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone

[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone (PubChem CID 172706516) has the molecular formula C48H45O4P and a molecular weight of 716.86 g/mol. Its IUPAC name is [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone.

Molecular Properties

Compound Name[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone
PubChem CID172706516
Molecular FormulaC48H45O4P
Molecular Weight716.86 g/mol
Exact Mass716.31
IUPAC Name[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone
SMILESCc1cc(C)c(C(=O)c2cccc(P(=O)(C(=O)c3ccccc3)c3cc(-c4ccccc4)c(C)c(C)c3C)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H45O4P/c1-28-23-30(3)43(31(4)24-28)46(49)39-21-16-22-41(45(39)47(50)44-32(5)25-29(2)26-33(44)6)53(52,48(51)38-19-14-11-15-20-38)42-27-40(35(8)34(7)36(42)9)37-17-12-10-13-18-37/h10-27H,1-9H3
InChIKeyDQUJXZWGIXDGOE-UHFFFAOYSA-N
XLogP10.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxophosphane;(2-phenylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 174367673
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
[2-phosphoroso-3-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
CID 172735368
[2-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]-(2,6-dimethoxyphenyl)methanone
CID 158862858
[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
bis(4-phenylphenyl)phosphoryl-(2,4,6-trimethylphenyl)methanone
CID 162462409
(2-ethyl-6-phenylphenyl)-(2,4,6-trimethylphenyl)methanone;hydroxy(oxo)phosphanium
CID 160871505
diphenylphosphoryl(phenyl)methanone;2-hydroxy-2-phenyl-1-(2,4,6-trimethylphenyl)ethanone
CID 175015018
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
[2-methyl-6-(4-methylphenyl)-4-phenylphenyl]-phenylmethanone
CID 2825389
(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate
CID 87698575
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342

Frequently Asked Questions

What is the IUPAC name of [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone?
The IUPAC name of [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone (CID 172706516) is [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone.
What is the SMILES notation for [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone?
The canonical SMILES for [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone is Cc1cc(C)c(C(=O)c2cccc(P(=O)(C(=O)c3ccccc3)c3cc(-c4ccccc4)c(C)c(C)c3C)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone?
The InChIKey is DQUJXZWGIXDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45O4P/c1-28-23-30(3)43(31(4)24-28)46(49)39-21-16-22-41(45(39)47(50)44-32(5)25-29(2)26-33(44)6)53(52,48(51)38-19-14-11-15-20-38)42-27-40(35(8)34(7)36(42)9)37-17-12-10-13-18-37/h10-27H,1-9H3.
What are the key properties of [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone?
[[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone has a molecular weight of 716.86 g/mol, XLogP of 10.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,3-bis(2,4,6-trimethylbenzoyl)phenyl]-(2,3,4-trimethyl-5-phenylphenyl)phosphoryl]-phenylmethanone is sourced from PubChem (CID 172706516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).