1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

C53H44N6 — CID 171578539

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 171578539) has the molecular formula C53H44N6 and a molecular weight of 785.10 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 171578539
• Molecular Formula: C53H44N6
• Molecular Weight: 785.10 g/mol
• Exact Mass: 784.49
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c1[2H]
• InChI: InChI=1S/C53H44N6/c1-52(2,3)33-27-29-47-40(31-33)41-32-34(53(4,5)6)28-30-48(41)57(47)46-26-16-11-21-39(46)49-54-50(58-42-22-12-7-17-35(42)36-18-8-13-23-43(36)58)56-51(55-49)59-44-24-14-9-19-37(44)38-20-10-15-25-45(38)59/h7-32H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: PWDBAEQBCXOBKV-OQYPJYANSA-N
• XLogP: 13.42
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.10
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 171578539) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)n2)c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is PWDBAEQBCXOBKV-OQYPJYANSA-N. The full InChI is InChI=1S/C53H44N6/c1-52(2,3)33-27-29-47-40(31-33)41-32-34(53(4,5)6)28-30-48(41)57(47)46-26-16-11-21-39(46)49-54-50(58-42-22-12-7-17-35(42)36-18-8-13-23-43(36)58)56-51(55-49)59-44-24-14-9-19-37(44)38-20-10-15-25-45(38)59/h7-32H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 785.10 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[2,3,4,5-tetradeuterio-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 171578539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).