CID 91002142

C20H12BN6 — CID 91002142

IUPAC—
SMILESN#Cc1cn([B]n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1
InChIInChI=1S/C20H12BN6/c22-11-17-13-26(24-19(17)15-7-3-1-4-8-15)21-27-14-18(12-23)20(25-27)16-9-5-2-6-10-16/h1-10,13-14H
InChIKeyCBBPDSLRAGJCPE-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.09
Rot. Bonds4

About CID 91002142

CID 91002142 (PubChem CID 91002142) has the molecular formula C20H12BN6 and a molecular weight of 347.17 g/mol.

Molecular Properties

Compound NameCID 91002142
PubChem CID91002142
Molecular FormulaC20H12BN6
Molecular Weight347.17 g/mol
Exact Mass347.12
IUPAC Name—
SMILESN#Cc1cn([B]n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1
InChIInChI=1S/C20H12BN6/c22-11-17-13-26(24-19(17)15-7-3-1-4-8-15)21-27-14-18(12-23)20(25-27)16-9-5-2-6-10-16/h1-10,13-14H
InChIKeyCBBPDSLRAGJCPE-UHFFFAOYSA-N
XLogP3.09
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91002142?
The IUPAC name of CID 91002142 (CID 91002142) is not available.
What is the SMILES notation for CID 91002142?
The canonical SMILES for CID 91002142 is N#Cc1cn([B]n2cc(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1.
What is the InChIKey of CID 91002142?
The InChIKey is CBBPDSLRAGJCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BN6/c22-11-17-13-26(24-19(17)15-7-3-1-4-8-15)21-27-14-18(12-23)20(25-27)16-9-5-2-6-10-16/h1-10,13-14H.
What are the key properties of CID 91002142?
CID 91002142 has a molecular weight of 347.17 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91002142 is sourced from PubChem (CID 91002142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).