3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole

C61H46N2 — CID 155198062

About 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole

3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole (PubChem CID 155198062) has the molecular formula C61H46N2 and a molecular weight of 807.05 g/mol. Its IUPAC name is 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole
• PubChem CID: 155198062
• Molecular Formula: C61H46N2
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.37
• IUPAC Name: 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole
• SMILES: CCC1/C(c2ccccc2)=C\CC/C(c2ccc3c4ccccc4c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccccc6c5)c4c3c2)=N\C1c1ccccc1
• InChI: InChI=1S/C61H46N2/c1-2-47-48(41-18-5-3-6-19-41)26-16-29-57(62-61(47)42-20-7-4-8-21-42)45-32-35-52-50-23-11-12-24-51(50)54-28-15-27-49(60(54)56(52)39-45)44-33-36-59-55(38-44)53-25-13-14-30-58(53)63(59)46-34-31-40-17-9-10-22-43(40)37-46/h3-15,17-28,30-39,47,61H,2,16,29H2,1H3/b48-26-,62-57+
• InChIKey: GUAFBKORGNXDNF-HMJGSJBBSA-N
• XLogP: 16.50
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	16.50
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 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole?

The IUPAC name of 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole (CID 155198062) is 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole.

What is the SMILES notation for 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole?

The canonical SMILES for 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole is CCC1/C(c2ccccc2)=C\CC/C(c2ccc3c4ccccc4c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccccc6c5)c4c3c2)=N\C1c1ccccc1.

What is the InChIKey of 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole?

The InChIKey is GUAFBKORGNXDNF-HMJGSJBBSA-N. The full InChI is InChI=1S/C61H46N2/c1-2-47-48(41-18-5-3-6-19-41)26-16-29-57(62-61(47)42-20-7-4-8-21-42)45-32-35-52-50-23-11-12-24-51(50)54-28-15-27-49(60(54)56(52)39-45)44-33-36-59-55(38-44)53-25-13-14-30-58(53)63(59)46-34-31-40-17-9-10-22-43(40)37-46/h3-15,17-28,30-39,47,61H,2,16,29H2,1H3/b48-26-,62-57+.

What are the key properties of 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole?

3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole has a molecular weight of 807.05 g/mol, XLogP of 16.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole is sourced from PubChem (CID 155198062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).