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

C63H40N6 — CID 90211376

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

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 90211376) has the molecular formula C63H40N6 and a molecular weight of 881.06 g/mol. Its IUPAC name is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 90211376
• Molecular Formula: C63H40N6
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.33
• IUPAC Name: 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1
• InChI: InChI=1S/C63H40N6/c1-4-17-41(18-5-1)61-64-62(42-19-6-2-7-20-42)66-63(65-61)45-21-16-24-47(37-45)68-56-29-14-10-25-49(56)52-38-43(31-34-58(52)68)44-32-35-59-53(39-44)50-26-11-15-30-57(50)69(59)48-33-36-60-54(40-48)51-27-12-13-28-55(51)67(60)46-22-8-3-9-23-46/h1-40H
• InChIKey: MSSQPKBOWLQILX-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole (CID 90211376) is 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole.

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

The canonical SMILES for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.

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

The InChIKey is MSSQPKBOWLQILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N6/c1-4-17-41(18-5-1)61-64-62(42-19-6-2-7-20-42)66-63(65-61)45-21-16-24-47(37-45)68-56-29-14-10-25-49(56)52-38-43(31-34-58(52)68)44-32-35-59-53(39-44)50-26-11-15-30-57(50)69(59)48-33-36-60-54(40-48)51-27-12-13-28-55(51)67(60)46-22-8-3-9-23-46/h1-40H.

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

3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 881.06 g/mol, XLogP of 15.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 90211376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).