9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole

C66H44N6 — CID 154603036

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole (PubChem CID 154603036) has the molecular formula C66H44N6 and a molecular weight of 921.12 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole
• PubChem CID: 154603036
• Molecular Formula: C66H44N6
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.36
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cccc(C)c3)ccc21
• InChI: InChI=1S/C66H44N6/c1-42-17-14-23-46(37-42)48-31-34-59-53(39-48)51-25-10-12-28-57(51)71(59)61-36-33-50(66-69-64(44-19-6-4-7-20-44)68-65(70-66)45-21-8-5-9-22-45)41-55(61)63-56(67-3)27-16-30-62(63)72-58-29-13-11-26-52(58)54-40-49(32-35-60(54)72)47-24-15-18-43(2)38-47/h4-41H,1-2H3
• InChIKey: XMRSOJIIDIZALC-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	17.24
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-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole (CID 154603036) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole.

What is the SMILES notation for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cccc(C)c3)ccc21.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

The InChIKey is XMRSOJIIDIZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N6/c1-42-17-14-23-46(37-42)48-31-34-59-53(39-48)51-25-10-12-28-57(51)71(59)61-36-33-50(66-69-64(44-19-6-4-7-20-44)68-65(70-66)45-21-8-5-9-22-45)41-55(61)63-56(67-3)27-16-30-62(63)72-58-29-13-11-26-52(58)54-40-49(32-35-60(54)72)47-24-15-18-43(2)38-47/h4-41H,1-2H3.

What are the key properties of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole?

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole has a molecular weight of 921.12 g/mol, XLogP of 17.24, 8 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-[2-isocyano-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]phenyl]-3-(3-methylphenyl)carbazole is sourced from PubChem (CID 154603036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).