CID 177428700

C27H31N2OP — CID 177428700

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(P(=O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N2OP/c1-21(2)25-16-11-17-26(22(3)4)27(25)28-18-19-29(20-28)31(30,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,21-22H,18-19H2,1-4H3
InChIKeyZILYGHIQOQEWJS-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.98
Rot. Bonds6

About CID 177428700

CID 177428700 (PubChem CID 177428700) has the molecular formula C27H31N2OP and a molecular weight of 430.53 g/mol.

Molecular Properties

Compound NameCID 177428700
PubChem CID177428700
Molecular FormulaC27H31N2OP
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(P(=O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N2OP/c1-21(2)25-16-11-17-26(22(3)4)27(25)28-18-19-29(20-28)31(30,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,21-22H,18-19H2,1-4H3
InChIKeyZILYGHIQOQEWJS-UHFFFAOYSA-N
XLogP5.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 177428700 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 177428700?
The IUPAC name of CID 177428700 (CID 177428700) is not available.
What is the SMILES notation for CID 177428700?
The canonical SMILES for CID 177428700 is CC(C)c1cccc(C(C)C)c1N1[C]N(P(=O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of CID 177428700?
The InChIKey is ZILYGHIQOQEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2OP/c1-21(2)25-16-11-17-26(22(3)4)27(25)28-18-19-29(20-28)31(30,23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,21-22H,18-19H2,1-4H3.
What are the key properties of CID 177428700?
CID 177428700 has a molecular weight of 430.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177428700 is sourced from PubChem (CID 177428700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).