N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine

C51H32N2S2 — CID 171411525

About N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine

N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine (PubChem CID 171411525) has the molecular formula C51H32N2S2 and a molecular weight of 736.97 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
• PubChem CID: 171411525
• Molecular Formula: C51H32N2S2
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.20
• IUPAC Name: N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccc5nc(-c6ccccc6)sc5c34)c2)cc1
• InChI: InChI=1S/C51H32N2S2/c1-3-12-33(13-4-1)36-17-11-18-39(30-36)53(38-24-22-34(23-25-38)45-31-37-16-7-8-19-41(37)42-20-9-10-21-43(42)45)40-26-27-44-48(32-40)54-47-29-28-46-50(49(44)47)55-51(52-46)35-14-5-2-6-15-35/h1-32H
• InChIKey: AWQFEWCDXRMMQK-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 16.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?

The IUPAC name of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine (CID 171411525) is N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine.

What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?

The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccc5nc(-c6ccccc6)sc5c34)c2)cc1.

What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?

The InChIKey is AWQFEWCDXRMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S2/c1-3-12-33(13-4-1)36-17-11-18-39(30-36)53(38-24-22-34(23-25-38)45-31-37-16-7-8-19-41(37)42-20-9-10-21-43(42)45)40-26-27-44-48(32-40)54-47-29-28-46-50(49(44)47)55-51(52-46)35-14-5-2-6-15-35/h1-32H.

What are the key properties of N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine?

N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine has a molecular weight of 736.97 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine is sourced from PubChem (CID 171411525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).