9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole

C58H39N5 — CID 168747943

About 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole

9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole (PubChem CID 168747943) has the molecular formula C58H39N5 and a molecular weight of 805.98 g/mol. Its IUPAC name is 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
• PubChem CID: 168747943
• Molecular Formula: C58H39N5
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.32
• IUPAC Name: 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(/C(C=C)=C/C=C)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1-c1ccccc1
• InChI: InChI=1S/C58H39N5/c1-4-18-39(5-2)56-60-57(45-29-27-42(28-30-45)40-19-10-6-11-20-40)62-58(61-56)47-36-49(43-23-14-8-15-24-43)55(50(37-47)44-25-16-9-17-26-44)63-53-33-31-46(41-21-12-7-13-22-41)35-51(53)52-38-48(59-3)32-34-54(52)63/h4-38H,1-2H2/b39-18+
• InChIKey: NEACQWZFHIBPGO-KZEIVMGFSA-N
• XLogP: 15.28
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The IUPAC name of 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole (CID 168747943) is 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole.

What is the SMILES notation for 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The canonical SMILES for 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(/C(C=C)=C/C=C)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1-c1ccccc1.

What is the InChIKey of 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

The InChIKey is NEACQWZFHIBPGO-KZEIVMGFSA-N. The full InChI is InChI=1S/C58H39N5/c1-4-18-39(5-2)56-60-57(45-29-27-42(28-30-45)40-19-10-6-11-20-40)62-58(61-56)47-36-49(43-23-14-8-15-24-43)55(50(37-47)44-25-16-9-17-26-44)63-53-33-31-46(41-21-12-7-13-22-41)35-51(53)52-38-48(59-3)32-34-54(52)63/h4-38H,1-2H2/b39-18+.

What are the key properties of 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole?

9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole has a molecular weight of 805.98 g/mol, XLogP of 15.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole is sourced from PubChem (CID 168747943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).