3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole

C58H42N6 — CID 168784073

About 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole

3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole (PubChem CID 168784073) has the molecular formula C58H42N6 and a molecular weight of 823.02 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole
• PubChem CID: 168784073
• Molecular Formula: C58H42N6
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.35
• IUPAC Name: 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1c(C/C=C\C=C/C)cc(-c2nc(/C=C/C=C\C=C)nc(-c3ccccc3)n2)cc1-c1ccccc1
• InChI: InChI=1S/C58H42N6/c1-4-6-8-12-26-42-36-43(58-61-55(31-17-9-7-5-2)60-57(62-58)41-24-15-11-16-25-41)37-48(40-22-13-10-14-23-40)56(42)64-53-34-32-44(59-3)38-49(53)50-39-45(33-35-54(50)64)63-51-29-20-18-27-46(51)47-28-19-21-30-52(47)63/h4-25,27-39H,2,26H2,1H3/b6-4-,9-7-,12-8-,31-17+
• InChIKey: NMDAIJMSHVTRLK-UIGVVFTASA-N
• XLogP: 15.05
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole?

The IUPAC name of 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole (CID 168784073) is 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1c(C/C=C\C=C/C)cc(-c2nc(/C=C/C=C\C=C)nc(-c3ccccc3)n2)cc1-c1ccccc1.

What is the InChIKey of 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole?

The InChIKey is NMDAIJMSHVTRLK-UIGVVFTASA-N. The full InChI is InChI=1S/C58H42N6/c1-4-6-8-12-26-42-36-43(58-61-55(31-17-9-7-5-2)60-57(62-58)41-24-15-11-16-25-41)37-48(40-22-13-10-14-23-40)56(42)64-53-34-32-44(59-3)38-49(53)50-39-45(33-35-54(50)64)63-51-29-20-18-27-46(51)47-28-19-21-30-52(47)63/h4-25,27-39H,2,26H2,1H3/b6-4-,9-7-,12-8-,31-17+.

What are the key properties of 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole?

3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole has a molecular weight of 823.02 g/mol, XLogP of 15.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[2-[(2Z,4Z)-hexa-2,4-dienyl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-6-isocyanocarbazole is sourced from PubChem (CID 168784073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).