1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole

C57H38N4 — CID 177275412

About 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole

1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole (PubChem CID 177275412) has the molecular formula C57H38N4 and a molecular weight of 782.98 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
• PubChem CID: 177275412
• Molecular Formula: C57H38N4
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.33
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3ccc(-c4ccccc4)cc3)c1n2-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)n1
• InChI: InChI=1S/C57H38N4/c1-5-16-39(17-6-1)43-28-32-45(33-29-43)50-25-15-26-52-51-24-13-14-27-53(51)61(54(50)52)57-59-55(46-34-30-44(31-35-46)40-18-7-2-8-19-40)58-56(60-57)49-37-47(41-20-9-3-10-21-41)36-48(38-49)42-22-11-4-12-23-42/h1-38H/i13D,14D,24D,27D
• InChIKey: VDNGSQVWFUOCKE-MUVBDVEZSA-N
• XLogP: 14.64
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole (CID 177275412) is 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole.

What is the SMILES notation for 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3ccc(-c4ccccc4)cc3)c1n2-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)n1.

What is the InChIKey of 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?

The InChIKey is VDNGSQVWFUOCKE-MUVBDVEZSA-N. The full InChI is InChI=1S/C57H38N4/c1-5-16-39(17-6-1)43-28-32-45(33-29-43)50-25-15-26-52-51-24-13-14-27-53(51)61(54(50)52)57-59-55(46-34-30-44(31-35-46)40-18-7-2-8-19-40)58-56(60-57)49-37-47(41-20-9-3-10-21-41)36-48(38-49)42-22-11-4-12-23-42/h1-38H/i13D,14D,24D,27D.

What are the key properties of 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?

1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole has a molecular weight of 782.98 g/mol, XLogP of 14.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole is sourced from PubChem (CID 177275412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).