9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

C70H44N6 — CID 153432327

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (PubChem CID 153432327) has the molecular formula C70H44N6 and a molecular weight of 969.16 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• PubChem CID: 153432327
• Molecular Formula: C70H44N6
• Molecular Weight: 969.16 g/mol
• Exact Mass: 968.36
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• SMILES: [C-]#[N+]c1ccccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C70H44N6/c1-71-62-31-17-14-28-54(62)52-36-41-67(76-64-33-19-16-30-56(64)60-43-51(35-40-66(60)76)47-22-8-3-9-23-47)61(44-52)58-45-53(75-63-32-18-15-29-55(63)59-42-50(34-39-65(59)75)46-20-6-2-7-21-46)37-38-57(58)70-73-68(48-24-10-4-11-25-48)72-69(74-70)49-26-12-5-13-27-49/h2-45H
• InChIKey: ZCTDLRVZOLZRTH-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.16
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (CID 153432327) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is [C-]#[N+]c1ccccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The InChIKey is ZCTDLRVZOLZRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N6/c1-71-62-31-17-14-28-54(62)52-36-41-67(76-64-33-19-16-30-56(64)60-43-51(35-40-66(60)76)47-22-8-3-9-23-47)61(44-52)58-45-53(75-63-32-18-15-29-55(63)59-42-50(34-39-65(59)75)46-20-6-2-7-21-46)37-38-57(58)70-73-68(48-24-10-4-11-25-48)72-69(74-70)49-26-12-5-13-27-49/h2-45H.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole has a molecular weight of 969.16 g/mol, XLogP of 18.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is sourced from PubChem (CID 153432327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).