CID 140795099

C30H19BN4 — CID 140795099

IUPAC—
SMILES[B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1
InChIInChI=1S/C30H19BN4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21/h1-19H
InChIKeyZCAJBCAOQMWMIE-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.88
Rot. Bonds4

About CID 140795099

CID 140795099 (PubChem CID 140795099) has the molecular formula C30H19BN4 and a molecular weight of 446.32 g/mol.

Molecular Properties

Compound NameCID 140795099
PubChem CID140795099
Molecular FormulaC30H19BN4
Molecular Weight446.32 g/mol
Exact Mass446.17
IUPAC Name—
SMILES[B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1
InChIInChI=1S/C30H19BN4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21/h1-19H
InChIKeyZCAJBCAOQMWMIE-UHFFFAOYSA-N
XLogP5.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 140795099 with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 144775626
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582428
4-[3-[3-[9,10-bis(ethenyl)phenanthren-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]isoquinoline
CID 144775685
4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264250
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
CID 174061889
CID 174061889
5-[3-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-isoquinolin-5-ylphenyl]isoquinoline
CID 118582355
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
3-isoquinolin-4-ylaniline
CID 22724137

Frequently Asked Questions

What is the IUPAC name of CID 140795099?
The IUPAC name of CID 140795099 (CID 140795099) is not available.
What is the SMILES notation for CID 140795099?
The canonical SMILES for CID 140795099 is [B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1.
What is the InChIKey of CID 140795099?
The InChIKey is ZCAJBCAOQMWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BN4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21/h1-19H.
What are the key properties of CID 140795099?
CID 140795099 has a molecular weight of 446.32 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140795099 is sourced from PubChem (CID 140795099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).