3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C57H39N5 — CID 121459382

About 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 121459382) has the molecular formula C57H39N5 and a molecular weight of 793.97 g/mol. Its IUPAC name is 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 121459382
• Molecular Formula: C57H39N5
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.32
• IUPAC Name: 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: C1=CC2C(=C3CC(c4ccccc4)=CC=C3N2c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)C=C1c1ccccc1
• InChI: InChI=1S/C57H39N5/c1-5-15-38(16-6-1)43-27-32-52-48(35-43)49-36-44(39-17-7-2-8-18-39)28-33-53(49)62(52)46-31-34-54-50(37-46)47-23-13-14-24-51(47)61(54)45-29-25-42(26-30-45)57-59-55(40-19-9-3-10-20-40)58-56(60-57)41-21-11-4-12-22-41/h1-35,37,52H,36H2
• InChIKey: PCHZYGVADAFSRK-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 121459382) is 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is C1=CC2C(=C3CC(c4ccccc4)=CC=C3N2c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)C=C1c1ccccc1.

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

The InChIKey is PCHZYGVADAFSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N5/c1-5-15-38(16-6-1)43-27-32-52-48(35-43)49-36-44(39-17-7-2-8-18-39)28-33-53(49)62(52)46-31-34-54-50(37-46)47-23-13-14-24-51(47)61(54)45-29-25-42(26-30-45)57-59-55(40-19-9-3-10-20-40)58-56(60-57)41-21-11-4-12-22-41/h1-35,37,52H,36H2.

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

3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 793.97 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,6-diphenyl-4,8a-dihydrocarbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 121459382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).