CID 70016387

C27H31LiO2P — CID 70016387

IUPAC—
SMILESCc1cc(OCc2ccccc2)ccc1PC(=O)c1c(C)cc(C(C)(C)C)cc1C.[Li]
InChIInChI=1S/C27H31O2P.Li/c1-18-16-23(29-17-21-10-8-7-9-11-21)12-13-24(18)30-26(28)25-19(2)14-22(15-20(25)3)27(4,5)6;/h7-16,30H,17H2,1-6H3;
InChIKeySQKNGXHCQCXRDD-UHFFFAOYSA-N
MW425.46 g/mol
LogP6.25
Rot. Bonds6

About CID 70016387

CID 70016387 (PubChem CID 70016387) has the molecular formula C27H31LiO2P and a molecular weight of 425.46 g/mol.

Molecular Properties

Compound NameCID 70016387
PubChem CID70016387
Molecular FormulaC27H31LiO2P
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name—
SMILESCc1cc(OCc2ccccc2)ccc1PC(=O)c1c(C)cc(C(C)(C)C)cc1C.[Li]
InChIInChI=1S/C27H31O2P.Li/c1-18-16-23(29-17-21-10-8-7-9-11-21)12-13-24(18)30-26(28)25-19(2)14-22(15-20(25)3)27(4,5)6;/h7-16,30H,17H2,1-6H3;
InChIKeySQKNGXHCQCXRDD-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 70014164
CID 70014164
lithium [2,4-bis(phenylmethoxy)phenyl]phosphanyl-(2,6-dimethylphenyl)methanone
CID 18514058
lithium [2,4-bis(phenylmethoxy)phenyl]phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18514044
CID 70014312
CID 70014312
CID 70012742
CID 70012742
CID 70016390
CID 70016390
(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
CID 18514788
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
lithium (2,6-dimethylphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone
CID 18514819
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2-phenylphenyl)phosphanylmethanone;hydride
CID 173243309
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589

Frequently Asked Questions

What is the IUPAC name of CID 70016387?
The IUPAC name of CID 70016387 (CID 70016387) is not available.
What is the SMILES notation for CID 70016387?
The canonical SMILES for CID 70016387 is Cc1cc(OCc2ccccc2)ccc1PC(=O)c1c(C)cc(C(C)(C)C)cc1C.[Li].
What is the InChIKey of CID 70016387?
The InChIKey is SQKNGXHCQCXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O2P.Li/c1-18-16-23(29-17-21-10-8-7-9-11-21)12-13-24(18)30-26(28)25-19(2)14-22(15-20(25)3)27(4,5)6;/h7-16,30H,17H2,1-6H3;.
What are the key properties of CID 70016387?
CID 70016387 has a molecular weight of 425.46 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70016387 is sourced from PubChem (CID 70016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).