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

C57H37N5 — CID 176640498

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

4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 176640498) has the molecular formula C57H37N5 and a molecular weight of 796.99 g/mol. Its IUPAC name is 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 176640498
• Molecular Formula: C57H37N5
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.34
• IUPAC Name: 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)cccc43)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H37N5/c1-4-17-38(18-5-1)39-31-33-42(34-32-39)56-58-55(41-21-8-3-9-22-41)59-57(60-56)48-37-43(35-36-44(48)40-19-6-2-7-20-40)61-51-28-15-12-25-47(51)54-52(61)29-16-30-53(54)62-49-26-13-10-23-45(49)46-24-11-14-27-50(46)62/h1-37H/i2D,6D,7D,19D,20D
• InChIKey: IWRMRDHLPMDQPB-LJIWKBCKSA-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	796.99
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 176640498) is 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)cccc43)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H].

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

The InChIKey is IWRMRDHLPMDQPB-LJIWKBCKSA-N. The full InChI is InChI=1S/C57H37N5/c1-4-17-38(18-5-1)39-31-33-42(34-32-39)56-58-55(41-21-8-3-9-22-41)59-57(60-56)48-37-43(35-36-44(48)40-19-6-2-7-20-40)61-51-28-15-12-25-47(51)54-52(61)29-16-30-53(54)62-49-26-13-10-23-45(49)46-24-11-14-27-50(46)62/h1-37H/i2D,6D,7D,19D,20D.

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

4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 796.99 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 4-carbazol-9-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 176640498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).