N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine

C47H30N2S — CID 168737797

About N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine

N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine (PubChem CID 168737797) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine.

Molecular Properties

• Compound Name: N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
• PubChem CID: 168737797
• Molecular Formula: C47H30N2S
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.21
• IUPAC Name: N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3cccc4sc5ncccc5c34)cc2)cc1
• InChI: InChI=1S/C47H30N2S/c1-2-8-31(9-3-1)32-17-23-37(24-18-32)49(44-13-6-14-45-46(44)42-12-7-29-48-47(42)50-45)38-25-19-33(20-26-38)36-16-15-35-22-27-40-39-11-5-4-10-34(39)21-28-41(40)43(35)30-36/h1-30H
• InChIKey: JMZIEJXTWXFWNE-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine?

The IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine (CID 168737797) is N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine.

What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine?

The canonical SMILES for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3cccc4sc5ncccc5c34)cc2)cc1.

What is the InChIKey of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine?

The InChIKey is JMZIEJXTWXFWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-2-8-31(9-3-1)32-17-23-37(24-18-32)49(44-13-6-14-45-46(44)42-12-7-29-48-47(42)50-45)38-25-19-33(20-26-38)36-16-15-35-22-27-40-39-11-5-4-10-34(39)21-28-41(40)43(35)30-36/h1-30H.

What are the key properties of N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine?

N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine has a molecular weight of 654.84 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 168737797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).