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

C70H44N6 — CID 153432277

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (PubChem CID 153432277) 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)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• PubChem CID: 153432277
• 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)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C70H44N6/c1-71-61-31-17-14-28-54(61)58-44-52(36-40-65(58)76-63-33-19-16-30-56(63)60-43-51(35-39-67(60)76)47-22-8-3-9-23-47)57-45-53(70-73-68(48-24-10-4-11-25-48)72-69(74-70)49-26-12-5-13-27-49)37-41-64(57)75-62-32-18-15-29-55(62)59-42-50(34-38-66(59)75)46-20-6-2-7-21-46/h2-45H
• InChIKey: HTDBVMHSRMAAMJ-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)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole (CID 153432277) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(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)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.

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

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

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(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)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole is sourced from PubChem (CID 153432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).