(2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine

C57H38N2O — CID 146335797

About (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine

(2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine (PubChem CID 146335797) has the molecular formula C57H38N2O and a molecular weight of 766.94 g/mol. Its IUPAC name is (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine
• PubChem CID: 146335797
• Molecular Formula: C57H38N2O
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.30
• IUPAC Name: (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine
• SMILES: C=C/C(=C\C(=N/C(=C)c1ccc2ccccc2c1)c1ccc2c(c1)oc1c(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cccc12)c1ccc2ccccc2c1
• InChI: InChI=1S/C57H38N2O/c1-3-38(45-27-25-41-17-8-10-19-44(41)33-45)34-52(58-37(2)42-26-24-40-16-7-9-18-43(40)32-42)47-29-31-50-51-21-13-23-54(57(51)60-56(50)36-47)59-53-22-12-11-20-48(53)49-30-28-46(35-55(49)59)39-14-5-4-6-15-39/h3-36H,1-2H2/b38-34+,58-52+
• InChIKey: DZXYZZFACJAHDB-RJRCCJGPSA-N
• XLogP: 15.39
• TPSA: 30.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine?

The IUPAC name of (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine (CID 146335797) is (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine.

What is the SMILES notation for (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine?

The canonical SMILES for (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine is C=C/C(=C\C(=N/C(=C)c1ccc2ccccc2c1)c1ccc2c(c1)oc1c(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cccc12)c1ccc2ccccc2c1.

What is the InChIKey of (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine?

The InChIKey is DZXYZZFACJAHDB-RJRCCJGPSA-N. The full InChI is InChI=1S/C57H38N2O/c1-3-38(45-27-25-41-17-8-10-19-44(41)33-45)34-52(58-37(2)42-26-24-40-16-7-9-18-43(40)32-42)47-29-31-50-51-21-13-23-54(57(51)60-56(50)36-47)59-53-22-12-11-20-48(53)49-30-28-46(35-55(49)59)39-14-5-4-6-15-39/h3-36H,1-2H2/b38-34+,58-52+.

What are the key properties of (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine?

(2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine has a molecular weight of 766.94 g/mol, XLogP of 15.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-naphthalen-2-yl-N-(1-naphthalen-2-ylethenyl)-1-[6-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 146335797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).