CID 88964957

C32H22BN — CID 88964957

IUPAC—
SMILES[B]c1ccc(Nc2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C32H22BN/c33-24-16-20-26(21-17-24)34-25-18-14-23(15-19-25)32-29-12-6-4-10-27(29)31(22-8-2-1-3-9-22)28-11-5-7-13-30(28)32/h1-21,34H
InChIKeyINUGPFNWAUMJBX-UHFFFAOYSA-N
MW431.35 g/mol
LogP7.86
Rot. Bonds4

About CID 88964957

CID 88964957 (PubChem CID 88964957) has the molecular formula C32H22BN and a molecular weight of 431.35 g/mol.

Molecular Properties

Compound NameCID 88964957
PubChem CID88964957
Molecular FormulaC32H22BN
Molecular Weight431.35 g/mol
Exact Mass431.18
IUPAC Name—
SMILES[B]c1ccc(Nc2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C32H22BN/c33-24-16-20-26(21-17-24)34-25-18-14-23(15-19-25)32-29-12-6-4-10-27(29)31(22-8-2-1-3-9-22)28-11-5-7-13-30(28)32/h1-21,34H
InChIKeyINUGPFNWAUMJBX-UHFFFAOYSA-N
XLogP7.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 88964957 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 88964957?
The IUPAC name of CID 88964957 (CID 88964957) is not available.
What is the SMILES notation for CID 88964957?
The canonical SMILES for CID 88964957 is [B]c1ccc(Nc2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.
What is the InChIKey of CID 88964957?
The InChIKey is INUGPFNWAUMJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BN/c33-24-16-20-26(21-17-24)34-25-18-14-23(15-19-25)32-29-12-6-4-10-27(29)31(22-8-2-1-3-9-22)28-11-5-7-13-30(28)32/h1-21,34H.
What are the key properties of CID 88964957?
CID 88964957 has a molecular weight of 431.35 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88964957 is sourced from PubChem (CID 88964957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).