1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole

C57H37N5 — CID 176640465

About 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole (PubChem CID 176640465) has the molecular formula C57H37N5 and a molecular weight of 800.01 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole
• PubChem CID: 176640465
• Molecular Formula: C57H37N5
• Molecular Weight: 800.01 g/mol
• Exact Mass: 799.36
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C57H37N5/c1-4-16-38(17-5-1)39-28-30-42(31-29-39)56-58-55(41-20-8-3-9-21-41)59-57(60-56)50-37-43(32-34-45(50)40-18-6-2-7-19-40)62-53-27-15-12-24-48(53)49-36-44(33-35-54(49)62)61-51-25-13-10-22-46(51)47-23-11-14-26-52(47)61/h1-37H/i10D,11D,13D,14D,22D,23D,25D,26D
• InChIKey: JYHQXXDWVVHQQZ-GTDHRGPVSA-N
• XLogP: 14.40
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.01
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole (CID 176640465) is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.

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

The InChIKey is JYHQXXDWVVHQQZ-GTDHRGPVSA-N. The full InChI is InChI=1S/C57H37N5/c1-4-16-38(17-5-1)39-28-30-42(31-29-39)56-58-55(41-20-8-3-9-21-41)59-57(60-56)50-37-43(32-34-45(50)40-18-6-2-7-19-40)62-53-27-15-12-24-48(53)49-36-44(33-35-54(49)62)61-51-25-13-10-22-46(51)47-23-11-14-26-52(47)61/h1-37H/i10D,11D,13D,14D,22D,23D,25D,26D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole has a molecular weight of 800.01 g/mol, XLogP of 14.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 176640465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).