9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine

C52H39N5 — CID 118321383

About 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine

9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine (PubChem CID 118321383) has the molecular formula C52H39N5 and a molecular weight of 733.92 g/mol. Its IUPAC name is 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine.

Molecular Properties

• Compound Name: 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine
• PubChem CID: 118321383
• Molecular Formula: C52H39N5
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.32
• IUPAC Name: 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine
• SMILES: C=C/C=C\C=C(/C)c1ccc2c3ccccc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2c1Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C52H39N5/c1-3-4-9-20-36(2)42-31-32-44-43-29-18-19-30-49(43)57(41-33-45(37-21-10-5-11-22-37)53-46(34-41)38-23-12-6-13-24-38)51(44)50(42)56-52-54-47(39-25-14-7-15-26-39)35-48(55-52)40-27-16-8-17-28-40/h3-35H,1H2,2H3,(H,54,55,56)/b9-4-,36-20+
• InChIKey: ATGUECRKILOKOP-YBMVHJMKSA-N
• XLogP: 13.53
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine?

The IUPAC name of 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine (CID 118321383) is 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine.

What is the SMILES notation for 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine?

The canonical SMILES for 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine is C=C/C=C\C=C(/C)c1ccc2c3ccccc3n(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2c1Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine?

The InChIKey is ATGUECRKILOKOP-YBMVHJMKSA-N. The full InChI is InChI=1S/C52H39N5/c1-3-4-9-20-36(2)42-31-32-44-43-29-18-19-30-49(43)57(41-33-45(37-21-10-5-11-22-37)53-46(34-41)38-23-12-6-13-24-38)51(44)50(42)56-52-54-47(39-25-14-7-15-26-39)35-48(55-52)40-27-16-8-17-28-40/h3-35H,1H2,2H3,(H,54,55,56)/b9-4-,36-20+.

What are the key properties of 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine?

9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine has a molecular weight of 733.92 g/mol, XLogP of 13.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-diphenyl-4-pyridinyl)-N-(4,6-diphenylpyrimidin-2-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-1-amine is sourced from PubChem (CID 118321383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).