1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole

C58H35N7 — CID 164927553

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

1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole (PubChem CID 164927553) has the molecular formula C58H35N7 and a molecular weight of 842.04 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole
• PubChem CID: 164927553
• Molecular Formula: C58H35N7
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.37
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c1[N+]#[C-]
• InChI: InChI=1S/C58H35N7/c1-59-54-52(64-47-32-16-10-26-41(47)42-27-11-17-33-48(42)64)36-51(63-45-30-14-8-24-39(45)40-25-9-15-31-46(40)63)53(55(54)65-49-34-18-12-28-43(49)44-29-13-19-35-50(44)65)58-61-56(37-20-4-2-5-21-37)60-57(62-58)38-22-6-3-7-23-38/h2-36H/i8D,10D,12D,14D,16D,18D,24D,26D,28D,30D,32D,34D
• InChIKey: PSWHBVKTXLRDCT-BDWAVYDASA-N
• XLogP: 14.71
• TPSA: 57.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole (CID 164927553) is 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c1[N+]#[C-].

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

The InChIKey is PSWHBVKTXLRDCT-BDWAVYDASA-N. The full InChI is InChI=1S/C58H35N7/c1-59-54-52(64-47-32-16-10-26-41(47)42-27-11-17-33-48(42)64)36-51(63-45-30-14-8-24-39(45)40-25-9-15-31-46(40)63)53(55(54)65-49-34-18-12-28-43(49)44-29-13-19-35-50(44)65)58-61-56(37-20-4-2-5-21-37)60-57(62-58)38-22-6-3-7-23-38/h2-36H/i8D,10D,12D,14D,16D,18D,24D,26D,28D,30D,32D,34D.

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

1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole has a molecular weight of 842.04 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole is sourced from PubChem (CID 164927553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).