N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine

C58H37NS — CID 169007622

About N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine

N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine (PubChem CID 169007622) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine.

Molecular Properties

• Compound Name: N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine
• PubChem CID: 169007622
• Molecular Formula: C58H37NS
• Molecular Weight: 780.01 g/mol
• Exact Mass: 779.26
• IUPAC Name: N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)c3ccc4sc5cc6ccccc6cc5c4c3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H37NS/c1-3-13-38(14-4-1)50-29-27-47(36-54(50)39-15-5-2-6-16-39)59(48-28-30-57-56(37-48)55-33-40-17-7-8-18-41(40)35-58(55)60-57)46-26-25-42-31-45(24-23-43(42)32-46)53-34-44-19-9-10-20-49(44)51-21-11-12-22-52(51)53/h1-37H
• InChIKey: PLEWAFHPKCKIPH-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.01
LogP ≤ 5	17.14
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-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine?

The IUPAC name of N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine (CID 169007622) is N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine.

What is the SMILES notation for N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine?

The canonical SMILES for N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine is c1ccc(-c2ccc(N(c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)c3ccc4sc5cc6ccccc6cc5c4c3)cc2-c2ccccc2)cc1.

What is the InChIKey of N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine?

The InChIKey is PLEWAFHPKCKIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-3-13-38(14-4-1)50-29-27-47(36-54(50)39-15-5-2-6-16-39)59(48-28-30-57-56(37-48)55-33-40-17-7-8-18-41(40)35-58(55)60-57)46-26-25-42-31-45(24-23-43(42)32-46)53-34-44-19-9-10-20-49(44)51-21-11-12-22-52(51)53/h1-37H.

What are the key properties of N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine?

N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine is sourced from PubChem (CID 169007622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).