9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole

C₅₄H₃₉N₃ — CID 144976611

About 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole

9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole (PubChem CID 144976611) has the molecular formula C₅₄H₃₉N₃ and a molecular weight of 729.93 g/mol. Its IUPAC name is 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole
• PubChem CID: 144976611
• Molecular Formula: C₅₄H₃₉N₃
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.31
• IUPAC Name: 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole
• SMILES: C=C/C(=C\c1c(C)n(-c2ccccc2)c2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C54H39N3/c1-3-38(33-48-37(2)56(44-23-11-6-12-24-44)52-28-15-13-26-46(48)52)42-30-31-54-49(34-42)47-27-14-16-29-53(47)57(54)45-25-17-22-41(32-45)43-35-50(39-18-7-4-8-19-39)55-51(36-43)40-20-9-5-10-21-40/h3-36H,1H2,2H3/b38-33+
• InChIKey: UEGSTPMKIKJYME-NNIBMBRCSA-N
• XLogP: 14.16
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole?

The IUPAC name of 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole (CID 144976611) is 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole.

What is the SMILES notation for 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole?

The canonical SMILES for 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole is C=C/C(=C\c1c(C)n(-c2ccccc2)c2ccccc12)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c1.

What is the InChIKey of 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole?

The InChIKey is UEGSTPMKIKJYME-NNIBMBRCSA-N. The full InChI is InChI=1S/C54H39N3/c1-3-38(33-48-37(2)56(44-23-11-6-12-24-44)52-28-15-13-26-46(48)52)42-30-31-54-49(34-42)47-27-14-16-29-53(47)57(54)45-25-17-22-41(32-45)43-35-50(39-18-7-4-8-19-39)55-51(36-43)40-20-9-5-10-21-40/h3-36H,1H2,2H3/b38-33+.

What are the key properties of 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole?

9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole has a molecular weight of 729.93 g/mol, XLogP of 14.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole is sourced from PubChem (CID 144976611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144976611 — identifiers, structure, computed properties (public domain)

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