CID 70012768

C21H27LiOP — CID 70012768

IUPAC—
SMILESCc1cccc(C)c1C(=O)Pc1cc(C(C)C)ccc1C(C)C.[Li]
InChIInChI=1S/C21H27OP.Li/c1-13(2)17-10-11-18(14(3)4)19(12-17)23-21(22)20-15(5)8-7-9-16(20)6;/h7-14,23H,1-6H3;
InChIKeyXVVMVFYGDHQKDY-UHFFFAOYSA-N
MW333.36 g/mol
LogP5.31
Rot. Bonds5

About CID 70012768

CID 70012768 (PubChem CID 70012768) has the molecular formula C21H27LiOP and a molecular weight of 333.36 g/mol.

Molecular Properties

Compound NameCID 70012768
PubChem CID70012768
Molecular FormulaC21H27LiOP
Molecular Weight333.36 g/mol
Exact Mass333.20
IUPAC Name—
SMILESCc1cccc(C)c1C(=O)Pc1cc(C(C)C)ccc1C(C)C.[Li]
InChIInChI=1S/C21H27OP.Li/c1-13(2)17-10-11-18(14(3)4)19(12-17)23-21(22)20-15(5)8-7-9-16(20)6;/h7-14,23H,1-6H3;
InChIKeyXVVMVFYGDHQKDY-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 70016641
CID 70016641
CID 70014251
CID 70014251
(2-chloro-6-methylphenyl)-(2,5-dimethylphenyl)phosphanylmethanone
CID 18513613
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
CID 70016722
CID 70016722
lithium;(2,6-dimethylphenyl)-[2,4-di(propan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173243873
CID 158168490
CID 158168490
2,5-di(propan-2-yl)benzoyl fluoride
CID 45081927
lithium (2,4-dimethoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone
CID 18515168
lithium (2,6-dimethylphenyl)-(4-methylphenyl)phosphanylmethanone
CID 18513809
2-(2-methyl-4-propan-2-ylphenyl)propanoic acid
CID 175234713
CID 70015738
CID 70015738

Frequently Asked Questions

What is the IUPAC name of CID 70012768?
The IUPAC name of CID 70012768 (CID 70012768) is not available.
What is the SMILES notation for CID 70012768?
The canonical SMILES for CID 70012768 is Cc1cccc(C)c1C(=O)Pc1cc(C(C)C)ccc1C(C)C.[Li].
What is the InChIKey of CID 70012768?
The InChIKey is XVVMVFYGDHQKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OP.Li/c1-13(2)17-10-11-18(14(3)4)19(12-17)23-21(22)20-15(5)8-7-9-16(20)6;/h7-14,23H,1-6H3;.
What are the key properties of CID 70012768?
CID 70012768 has a molecular weight of 333.36 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70012768 is sourced from PubChem (CID 70012768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).