N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine

C56H36N2S — CID 168809842

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine (PubChem CID 168809842) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine
• PubChem CID: 168809842
• Molecular Formula: C56H36N2S
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.26
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cccc32)cc1
• InChI: InChI=1S/C56H36N2S/c1-2-13-41(14-3-1)58-52-21-8-6-17-50(52)55-46(18-11-22-53(55)58)38-26-31-42(32-27-38)57(44-35-30-40-25-24-37-12-4-5-15-45(37)51(40)36-44)43-33-28-39(29-34-43)47-19-10-20-49-48-16-7-9-23-54(48)59-56(47)49/h1-36H
• InChIKey: JPOCAIRBKPWPIU-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	16.26
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-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine (CID 168809842) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine is c1ccc(-n2c3ccccc3c3c(-c4ccc(N(c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccc6ccc7ccccc7c6c5)cc4)cccc32)cc1.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

The InChIKey is JPOCAIRBKPWPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S/c1-2-13-41(14-3-1)58-52-21-8-6-17-50(52)55-46(18-11-22-53(55)58)38-26-31-42(32-27-38)57(44-35-30-40-25-24-37-12-4-5-15-45(37)51(40)36-44)43-33-28-39(29-34-43)47-19-10-20-49-48-16-7-9-23-54(48)59-56(47)49/h1-36H.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine?

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine has a molecular weight of 768.99 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-3-amine is sourced from PubChem (CID 168809842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).