N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine

C50H33NS — CID 169277595

About N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine

N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine (PubChem CID 169277595) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine.

Molecular Properties

• Compound Name: N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine
• PubChem CID: 169277595
• Molecular Formula: C50H33NS
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.23
• IUPAC Name: N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine
• SMILES: C1=CC2=CC=CC3c4cc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5ccc(-c6cc7ccccc7s6)cc5)ccc4C(=C1)C23
• InChI: InChI=1S/C50H33NS/c1-3-11-42-33(7-1)15-16-34-17-18-37(29-46(34)42)32-19-23-39(24-20-32)51(40-25-21-35(22-26-40)49-30-38-8-2-4-14-48(38)52-49)41-27-28-43-44-12-5-9-36-10-6-13-45(50(36)44)47(43)31-41/h1-31,45,50H
• InChIKey: PSZIPGNWDOVNLJ-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	14.17
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-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine?

The IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine (CID 169277595) is N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine.

What is the SMILES notation for N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine?

The canonical SMILES for N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine is C1=CC2=CC=CC3c4cc(N(c5ccc(-c6ccc7ccc8ccccc8c7c6)cc5)c5ccc(-c6cc7ccccc7s6)cc5)ccc4C(=C1)C23.

What is the InChIKey of N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine?

The InChIKey is PSZIPGNWDOVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-3-11-42-33(7-1)15-16-34-17-18-37(29-46(34)42)32-19-23-39(24-20-32)51(40-25-21-35(22-26-40)49-30-38-8-2-4-14-48(38)52-49)41-27-28-43-44-12-5-9-36-10-6-13-45(50(36)44)47(43)31-41/h1-31,45,50H.

What are the key properties of N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine?

N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine has a molecular weight of 679.89 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine is sourced from PubChem (CID 169277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).