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

C69H48N4 — CID 177276983

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

9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole (PubChem CID 177276983) has the molecular formula C69H48N4 and a molecular weight of 933.17 g/mol. Its IUPAC name is 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole
• PubChem CID: 177276983
• Molecular Formula: C69H48N4
• Molecular Weight: 933.17 g/mol
• Exact Mass: 932.39
• IUPAC Name: 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole
• SMILES: C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C69H48N4/c1-2-3-4-11-36-56-41-60(69-71-67(53-34-22-10-23-35-53)70-68(72-69)59-43-57(50-28-16-7-17-29-50)42-58(44-59)51-30-18-8-19-31-51)47-61(52-32-20-9-21-33-52)66(56)73-64-39-37-54(48-24-12-5-13-25-48)45-62(64)63-46-55(38-40-65(63)73)49-26-14-6-15-27-49/h2-47H,1H2/b4-3-,36-11+
• InChIKey: LTXWRXVPSFILNQ-ZPPDBIIWSA-N
• XLogP: 18.06
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.17
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole (CID 177276983) is 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole is C=C/C=C\C=C\c1cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

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

The InChIKey is LTXWRXVPSFILNQ-ZPPDBIIWSA-N. The full InChI is InChI=1S/C69H48N4/c1-2-3-4-11-36-56-41-60(69-71-67(53-34-22-10-23-35-53)70-68(72-69)59-43-57(50-28-16-7-17-29-50)42-58(44-59)51-30-18-8-19-31-51)47-61(52-32-20-9-21-33-52)66(56)73-64-39-37-54(48-24-12-5-13-25-48)45-62(64)63-46-55(38-40-65(63)73)49-26-14-6-15-27-49/h2-47H,1H2/b4-3-,36-11+.

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

9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole has a molecular weight of 933.17 g/mol, XLogP of 18.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 177276983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).