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

C55H38N10 — CID 159212871

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

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole (PubChem CID 159212871) has the molecular formula C55H38N10 and a molecular weight of 838.98 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole.

Molecular Properties

• Compound Name: 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole
• PubChem CID: 159212871
• Molecular Formula: C55H38N10
• Molecular Weight: 838.98 g/mol
• Exact Mass: 838.33
• IUPAC Name: 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(C)c1
• InChI: InChI=1S/C55H38N10/c1-31-26-38(56-6)18-21-41(31)42-22-20-40(64-49-14-10-8-12-43(49)46-27-36(16-23-51(46)64)54-60-32(2)58-33(3)61-54)30-45(42)48-29-39(57-7)19-25-53(48)65-50-15-11-9-13-44(50)47-28-37(17-24-52(47)65)55-62-34(4)59-35(5)63-55/h8-30H,1-5H3
• InChIKey: KSJIRQOZBGTDFW-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 95.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.98
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole (CID 159212871) is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole.

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

The canonical SMILES for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)c(C)c1.

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

The InChIKey is KSJIRQOZBGTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N10/c1-31-26-38(56-6)18-21-41(31)42-22-20-40(64-49-14-10-8-12-43(49)46-27-36(16-23-51(46)64)54-60-32(2)58-33(3)61-54)30-45(42)48-29-39(57-7)19-25-53(48)65-50-15-11-9-13-44(50)47-28-37(17-24-52(47)65)55-62-34(4)59-35(5)63-55/h8-30H,1-5H3.

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

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole has a molecular weight of 838.98 g/mol, XLogP of 13.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-[5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4-isocyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazole is sourced from PubChem (CID 159212871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).