N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

C52H33NS — CID 167184560

About N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (PubChem CID 167184560) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.

Molecular Properties

• Compound Name: N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
• PubChem CID: 167184560
• Molecular Formula: C52H33NS
• Molecular Weight: 703.91 g/mol
• Exact Mass: 703.23
• IUPAC Name: N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4ccc4ccccc45)cc3)c3cccc4sc5ccc6ccccc6c5c34)c2)cc1
• InChI: InChI=1S/C52H33NS/c1-2-12-34(13-3-1)38-17-10-18-41(32-38)53(47-22-11-23-48-52(47)51-43-20-8-5-15-36(43)27-31-49(51)54-48)40-28-24-37(25-29-40)46-33-39-16-6-9-21-44(39)50-42-19-7-4-14-35(42)26-30-45(46)50/h1-33H
• InChIKey: PNXCYOKMWGCONS-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.91
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?

The IUPAC name of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (CID 167184560) is N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.

What is the SMILES notation for N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?

The canonical SMILES for N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4ccc4ccccc45)cc3)c3cccc4sc5ccc6ccccc6c5c34)c2)cc1.

What is the InChIKey of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?

The InChIKey is PNXCYOKMWGCONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-12-34(13-3-1)38-17-10-18-41(32-38)53(47-22-11-23-48-52(47)51-43-20-8-5-15-36(43)27-31-49(51)54-48)40-28-24-37(25-29-40)46-33-39-16-6-9-21-44(39)50-42-19-7-4-14-35(42)26-30-45(46)50/h1-33H.

What are the key properties of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?

N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is sourced from PubChem (CID 167184560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).