CID 90996002

C42H30BN4O2 — CID 90996002

IUPAC—
SMILES[B](Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C42H30BN4O2/c1-5-13-29(14-6-1)37-38(30-15-7-2-8-16-30)45-41(44-37)33-21-25-35(26-22-33)48-43-49-36-27-23-34(24-28-36)42-46-39(31-17-9-3-10-18-31)40(47-42)32-19-11-4-12-20-32/h1-28H,(H,44,45)(H,46,47)
InChIKeyZVLSPJCUMGSLKE-UHFFFAOYSA-N
MW633.54 g/mol
LogP10.13
Rot. Bonds10

About CID 90996002

CID 90996002 (PubChem CID 90996002) has the molecular formula C42H30BN4O2 and a molecular weight of 633.54 g/mol.

Molecular Properties

Compound NameCID 90996002
PubChem CID90996002
Molecular FormulaC42H30BN4O2
Molecular Weight633.54 g/mol
Exact Mass633.25
IUPAC Name—
SMILES[B](Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C42H30BN4O2/c1-5-13-29(14-6-1)37-38(30-15-7-2-8-16-30)45-41(44-37)33-21-25-35(26-22-33)48-43-49-36-27-23-34(24-28-36)42-46-39(31-17-9-3-10-18-31)40(47-42)32-19-11-4-12-20-32/h1-28H,(H,44,45)(H,46,47)
InChIKeyZVLSPJCUMGSLKE-UHFFFAOYSA-N
XLogP10.13
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.54
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 90996002 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 90996002?
The IUPAC name of CID 90996002 (CID 90996002) is not available.
What is the SMILES notation for CID 90996002?
The canonical SMILES for CID 90996002 is [B](Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1)Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of CID 90996002?
The InChIKey is ZVLSPJCUMGSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30BN4O2/c1-5-13-29(14-6-1)37-38(30-15-7-2-8-16-30)45-41(44-37)33-21-25-35(26-22-33)48-43-49-36-27-23-34(24-28-36)42-46-39(31-17-9-3-10-18-31)40(47-42)32-19-11-4-12-20-32/h1-28H,(H,44,45)(H,46,47).
What are the key properties of CID 90996002?
CID 90996002 has a molecular weight of 633.54 g/mol, XLogP of 10.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90996002 is sourced from PubChem (CID 90996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).