CID 70012742

C28H24ClLiO4P — CID 70012742

IUPAC—
SMILESCOc1cccc(Cl)c1C(=O)Pc1ccc(OCc2ccccc2)cc1OCc1ccccc1.[Li]
InChIInChI=1S/C28H24ClO4P.Li/c1-31-24-14-8-13-23(29)27(24)28(30)34-26-16-15-22(32-18-20-9-4-2-5-10-20)17-25(26)33-19-21-11-6-3-7-12-21;/h2-17,34H,18-19H2,1H3;
InChIKeyDDKIKZVXOBXYPW-UHFFFAOYSA-N
MW497.86 g/mol
LogP6.27
Rot. Bonds10

About CID 70012742

CID 70012742 (PubChem CID 70012742) has the molecular formula C28H24ClLiO4P and a molecular weight of 497.86 g/mol.

Molecular Properties

Compound NameCID 70012742
PubChem CID70012742
Molecular FormulaC28H24ClLiO4P
Molecular Weight497.86 g/mol
Exact Mass497.13
IUPAC Name—
SMILESCOc1cccc(Cl)c1C(=O)Pc1ccc(OCc2ccccc2)cc1OCc1ccccc1.[Li]
InChIInChI=1S/C28H24ClO4P.Li/c1-31-24-14-8-13-23(29)27(24)28(30)34-26-16-15-22(32-18-20-9-4-2-5-10-20)17-25(26)33-19-21-11-6-3-7-12-21;/h2-17,34H,18-19H2,1H3;
InChIKeyDDKIKZVXOBXYPW-UHFFFAOYSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 70012742 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-6-methoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone
CID 18515179
lithium (2-chloro-6-methoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone
CID 18515178
lithium [2,4-bis(phenylmethoxy)phenyl]phosphanyl-(2,6-dimethylphenyl)methanone
CID 18514058
[2,4-bis(2-methylpropoxy)phenyl]phosphanyl-(2-chloro-6-methoxyphenyl)methanone
CID 18514382
lithium [2,4-bis(phenylmethoxy)phenyl]phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18514044
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone;hydride
CID 173245136
lithium;(2-chloro-6-methoxyphenyl)-(4-ethoxy-2-methylphenyl)phosphanylmethanone;hydride
CID 173243257
(4-butoxy-2-methylphenyl)phosphanyl-(2-chloro-6-methoxyphenyl)methanone
CID 70014412
(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone
CID 18513831
(2,6-dimethoxyphenyl)-(2,4-dipropoxyphenyl)phosphanylmethanone
CID 18514543
(4-phenylmethoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18513508
(2,4-dihexoxyphenyl)phosphanyl-(2,6-dimethoxyphenyl)methanone
CID 18513985

Frequently Asked Questions

What is the IUPAC name of CID 70012742?
The IUPAC name of CID 70012742 (CID 70012742) is not available.
What is the SMILES notation for CID 70012742?
The canonical SMILES for CID 70012742 is COc1cccc(Cl)c1C(=O)Pc1ccc(OCc2ccccc2)cc1OCc1ccccc1.[Li].
What is the InChIKey of CID 70012742?
The InChIKey is DDKIKZVXOBXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClO4P.Li/c1-31-24-14-8-13-23(29)27(24)28(30)34-26-16-15-22(32-18-20-9-4-2-5-10-20)17-25(26)33-19-21-11-6-3-7-12-21;/h2-17,34H,18-19H2,1H3;.
What are the key properties of CID 70012742?
CID 70012742 has a molecular weight of 497.86 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70012742 is sourced from PubChem (CID 70012742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).