N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine

C56H35NOS — CID 168804904

About N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine (PubChem CID 168804904) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
• PubChem CID: 168804904
• Molecular Formula: C56H35NOS
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.24
• IUPAC Name: N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
• SMILES: c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cc23)cc1
• InChI: InChI=1S/C56H35NOS/c1-2-9-38(10-3-1)47-14-8-15-49-51-33-41(24-31-53(51)58-56(47)49)36-19-26-43(27-20-36)57(45-30-23-40-18-17-39-11-4-5-12-46(39)50(40)35-45)44-28-21-37(22-29-44)42-25-32-55-52(34-42)48-13-6-7-16-54(48)59-55/h1-35H
• InChIKey: XWWSCAUNAHSAEE-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?

The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine (CID 168804904) is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine.

What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?

The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine is c1ccc(-c2cccc3c2oc2ccc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cc23)cc1.

What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?

The InChIKey is XWWSCAUNAHSAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-9-38(10-3-1)47-14-8-15-49-51-33-41(24-31-53(51)58-56(47)49)36-19-26-43(27-20-36)57(45-30-23-40-18-17-39-11-4-5-12-46(39)50(40)35-45)44-28-21-37(22-29-44)42-25-32-55-52(34-42)48-13-6-7-16-54(48)59-55/h1-35H.

What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine?

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine has a molecular weight of 769.97 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine is sourced from PubChem (CID 168804904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).