5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine

C41H28BN3S — CID 155644709

IUPAC5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H
InChIKeyIRACSSDPXGWASM-UHFFFAOYSA-N
MW605.58 g/mol
LogP8.98
Rot. Bonds4

About 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine

5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine (PubChem CID 155644709) has the molecular formula C41H28BN3S and a molecular weight of 605.58 g/mol. Its IUPAC name is 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine.

Molecular Properties

Compound Name5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
PubChem CID155644709
Molecular FormulaC41H28BN3S
Molecular Weight605.58 g/mol
Exact Mass605.21
IUPAC Name5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H
InChIKeyIRACSSDPXGWASM-UHFFFAOYSA-N
XLogP8.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine 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 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The IUPAC name of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine (CID 155644709) is 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine.
What is the SMILES notation for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The canonical SMILES for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine is c1ccc(N2c3ccccc3N(c3ccccc3-c3ncccc3B3c4ccccc4Sc4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
The InChIKey is IRACSSDPXGWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BN3S/c1-2-15-29(16-3-1)44-35-22-8-10-24-37(35)45(38-25-11-9-23-36(38)44)34-21-7-4-17-30(34)41-33(20-14-28-43-41)42-31-18-5-12-26-39(31)46-40-27-13-6-19-32(40)42/h1-28H.
What are the key properties of 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine?
5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine has a molecular weight of 605.58 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine is sourced from PubChem (CID 155644709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).