(2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine

C58H40N4 — CID 118282246

About (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine

(2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine (PubChem CID 118282246) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine
• PubChem CID: 118282246
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine
• SMILES: [H]/N=C(/C=C(\C=C\c1ccccc1)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc21)c1ccccc1
• InChI: InChI=1S/C58H40N4/c59-52(41-19-7-2-8-20-41)37-46(32-29-40-17-5-1-6-18-40)61-55-27-15-13-25-48(55)50-35-44(30-33-57(50)61)45-31-34-58-51(36-45)49-26-14-16-28-56(49)62(58)47-38-53(42-21-9-3-10-22-42)60-54(39-47)43-23-11-4-12-24-43/h1-39,59H/b32-29+,46-37+,59-52-
• InChIKey: MYNIKAGVBAKWOX-TWLCJLSMSA-N
• XLogP: 14.91
• TPSA: 46.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine?

The IUPAC name of (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine (CID 118282246) is (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine.

What is the SMILES notation for (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine?

The canonical SMILES for (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine is [H]/N=C(/C=C(\C=C\c1ccccc1)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc21)c1ccccc1.

What is the InChIKey of (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine?

The InChIKey is MYNIKAGVBAKWOX-TWLCJLSMSA-N. The full InChI is InChI=1S/C58H40N4/c59-52(41-19-7-2-8-20-41)37-46(32-29-40-17-5-1-6-18-40)61-55-27-15-13-25-48(55)50-35-44(30-33-57(50)61)45-31-34-58-51(36-45)49-26-14-16-28-56(49)62(58)47-38-53(42-21-9-3-10-22-42)60-54(39-47)43-23-11-4-12-24-43/h1-39,59H/b32-29+,46-37+,59-52-.

What are the key properties of (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine?

(2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine has a molecular weight of 792.99 g/mol, XLogP of 14.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine is sourced from PubChem (CID 118282246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).