CID 89274843

C32H28BN5O — CID 89274843

IUPAC—
SMILES[B]c1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H28BN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2
InChIKeyMBZJJKVTFWHBFN-UHFFFAOYSA-N
MW509.42 g/mol
LogP5.03
Rot. Bonds11

About CID 89274843

CID 89274843 (PubChem CID 89274843) has the molecular formula C32H28BN5O and a molecular weight of 509.42 g/mol.

Molecular Properties

Compound NameCID 89274843
PubChem CID89274843
Molecular FormulaC32H28BN5O
Molecular Weight509.42 g/mol
Exact Mass509.24
IUPAC Name—
SMILES[B]c1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C32H28BN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2
InChIKeyMBZJJKVTFWHBFN-UHFFFAOYSA-N
XLogP5.03
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89274843 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 89274843?
The IUPAC name of CID 89274843 (CID 89274843) is not available.
What is the SMILES notation for CID 89274843?
The canonical SMILES for CID 89274843 is [B]c1ccc(CCN(Cc2ccc(Oc3ccccc3)cc2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of CID 89274843?
The InChIKey is MBZJJKVTFWHBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BN5O/c33-29-14-10-25(11-15-29)18-19-37(21-27-12-16-31(17-13-27)39-30-4-2-1-3-5-30)23-32-36-35-24-38(32)22-28-8-6-26(20-34)7-9-28/h1-17,24H,18-19,21-23H2.
What are the key properties of CID 89274843?
CID 89274843 has a molecular weight of 509.42 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89274843 is sourced from PubChem (CID 89274843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).