9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

C56H40F3N5 — CID 138554635

About 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (PubChem CID 138554635) has the molecular formula C56H40F3N5 and a molecular weight of 839.97 g/mol. Its IUPAC name is 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
• PubChem CID: 138554635
• Molecular Formula: C56H40F3N5
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.32
• IUPAC Name: 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C56H40F3N5/c1-33-15-22-47-42(27-33)43-28-34(2)16-23-48(43)63(47)51-26-19-39(55-61-53(37-11-7-5-8-12-37)60-54(62-55)38-13-9-6-10-14-38)31-46(51)41-21-20-40(56(57,58)59)32-52(41)64-49-24-17-35(3)29-44(49)45-30-36(4)18-25-50(45)64/h5-32H,1-4H3
• InChIKey: JZTURQNHPAJQHQ-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (CID 138554635) is 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.

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

The canonical SMILES for 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C(F)(F)F)cc1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?

The InChIKey is JZTURQNHPAJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40F3N5/c1-33-15-22-47-42(27-33)43-28-34(2)16-23-48(43)63(47)51-26-19-39(55-61-53(37-11-7-5-8-12-37)60-54(62-55)38-13-9-6-10-14-38)31-46(51)41-21-20-40(56(57,58)59)32-52(41)64-49-24-17-35(3)29-44(49)45-30-36(4)18-25-50(45)64/h5-32H,1-4H3.

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

9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 839.97 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 138554635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).