1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole

C51H31N5O — CID 177098121

About 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177098121) has the molecular formula C51H31N5O and a molecular weight of 747.95 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177098121
• Molecular Formula: C51H31N5O
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.37
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2oc3c([2H])c(-c4nc(-c5ccccc5-n5c6c([2H])cc([2H])c([2H])c6c6c([2H])c([2H])cc([2H])c65)nc(-c5ccccc5-n5c6c([2H])cc([2H])c([2H])c6c6c([2H])c([2H])cc([2H])c65)n4)c([2H])c([2H])c3c2c1[2H]
• InChI: InChI=1S/C51H31N5O/c1-8-22-41-33(15-1)34-16-2-9-23-42(34)55(41)45-26-12-5-20-39(45)50-52-49(32-29-30-38-37-19-7-14-28-47(37)57-48(38)31-32)53-51(54-50)40-21-6-13-27-46(40)56-43-24-10-3-17-35(43)36-18-4-11-25-44(36)56/h1-31H/i1D,2D,3D,4D,7D,15D,16D,17D,18D,19D,22D,23D,24D,25D,28D,29D,30D,31D
• InChIKey: BBXXWDLYSRCQES-GZQHIFQBSA-N
• XLogP: 12.97
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177098121) is 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2oc3c([2H])c(-c4nc(-c5ccccc5-n5c6c([2H])cc([2H])c([2H])c6c6c([2H])c([2H])cc([2H])c65)nc(-c5ccccc5-n5c6c([2H])cc([2H])c([2H])c6c6c([2H])c([2H])cc([2H])c65)n4)c([2H])c([2H])c3c2c1[2H].

What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is BBXXWDLYSRCQES-GZQHIFQBSA-N. The full InChI is InChI=1S/C51H31N5O/c1-8-22-41-33(15-1)34-16-2-9-23-42(34)55(41)45-26-12-5-20-39(45)50-52-49(32-29-30-38-37-19-7-14-28-47(37)57-48(38)31-32)53-51(54-50)40-21-6-13-27-46(40)56-43-24-10-3-17-35(43)36-18-4-11-25-44(36)56/h1-31H/i1D,2D,3D,4D,7D,15D,16D,17D,18D,19D,22D,23D,24D,25D,28D,29D,30D,31D.

What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole?

1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 747.95 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[2-[4-[2-(1,3,4,5,6,8-hexadeuteriocarbazol-9-yl)phenyl]-6-(1,2,4,6,8,9-hexadeuteriodibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177098121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).