N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

C62H39NS — CID 169007328

About N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 169007328) has the molecular formula C62H39NS and a molecular weight of 830.07 g/mol. Its IUPAC name is N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

• Compound Name: N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
• PubChem CID: 169007328
• Molecular Formula: C62H39NS
• Molecular Weight: 830.07 g/mol
• Exact Mass: 829.28
• IUPAC Name: N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6c7ccccc7ccc6c5c4)c4cccc5c(-c6cc7ccccc7c7ccccc67)cccc45)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C62H39NS/c1-2-14-40(15-3-1)47-35-36-48(52-22-9-8-21-51(47)52)42-28-31-44(32-29-42)63(45-33-37-61-59(39-45)57-34-30-41-16-4-7-19-49(41)62(57)64-61)60-27-13-25-53-55(24-12-26-56(53)60)58-38-43-17-5-6-18-46(43)50-20-10-11-23-54(50)58/h1-39H
• InChIKey: WSCMYLKVSZERPB-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.07
LogP ≤ 5	18.29
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-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The IUPAC name of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (CID 169007328) is N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.

What is the SMILES notation for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The canonical SMILES for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6c7ccccc7ccc6c5c4)c4cccc5c(-c6cc7ccccc7c7ccccc67)cccc45)cc3)c3ccccc23)cc1.

What is the InChIKey of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

The InChIKey is WSCMYLKVSZERPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NS/c1-2-14-40(15-3-1)47-35-36-48(52-22-9-8-21-51(47)52)42-28-31-44(32-29-42)63(45-33-37-61-59(39-45)57-34-30-41-16-4-7-19-49(41)62(57)64-61)60-27-13-25-53-55(24-12-26-56(53)60)58-38-43-17-5-6-18-46(43)50-20-10-11-23-54(50)58/h1-39H.

What are the key properties of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?

N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 830.07 g/mol, XLogP of 18.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 169007328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).