3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline

C61H41N3 — CID 121337544

About 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline

3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 121337544) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 121337544
• Molecular Formula: C61H41N3
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.33
• IUPAC Name: 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3cccc(-c4cccc(-c5nc6ccccc6c6ccccc56)c4)c3)cc2)cc1
• InChI: InChI=1S/C61H41N3/c1-3-15-42(16-4-1)43-29-34-50(35-30-43)63(51-36-31-44(32-37-51)47-33-38-60-57(41-47)55-25-10-12-28-59(55)64(60)49-20-5-2-6-21-49)52-22-14-18-46(40-52)45-17-13-19-48(39-45)61-56-26-8-7-23-53(56)54-24-9-11-27-58(54)62-61/h1-41H
• InChIKey: FKGNWJGWQZMTBZ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	16.62
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 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 121337544) is 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3cccc(-c4cccc(-c5nc6ccccc6c6ccccc56)c4)c3)cc2)cc1.

What is the InChIKey of 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is FKGNWJGWQZMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-3-15-42(16-4-1)43-29-34-50(35-30-43)63(51-36-31-44(32-37-51)47-33-38-60-57(41-47)55-25-10-12-28-59(55)64(60)49-20-5-2-6-21-49)52-22-14-18-46(40-52)45-17-13-19-48(39-45)61-56-26-8-7-23-53(56)54-24-9-11-27-58(54)62-61/h1-41H.

What are the key properties of 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline?

3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 816.02 g/mol, XLogP of 16.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-phenanthridin-6-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 121337544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).