9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole

C53H31F6N5 — CID 149231132

About 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole

9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole (PubChem CID 149231132) has the molecular formula C53H31F6N5 and a molecular weight of 851.85 g/mol. Its IUPAC name is 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole
• PubChem CID: 149231132
• Molecular Formula: C53H31F6N5
• Molecular Weight: 851.85 g/mol
• Exact Mass: 851.25
• IUPAC Name: 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole
• SMILES: FC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cc(-n4c5ccccc5c5cc(-c6cccc(-n7ccc8ccccc87)c6)ccc54)c4ccccc4c3)n2)cc1
• InChI: InChI=1S/C53H31F6N5/c54-52(55,56)39-21-16-33(17-22-39)49-60-50(34-18-23-40(24-19-34)53(57,58)59)62-51(61-49)38-28-37-9-1-3-12-42(37)48(31-38)64-46-15-6-4-13-43(46)44-30-36(20-25-47(44)64)35-10-7-11-41(29-35)63-27-26-32-8-2-5-14-45(32)63/h1-31H
• InChIKey: XKHXJCKGSJMRBH-UHFFFAOYSA-N
• XLogP: 14.77
• 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	851.85
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole?

The IUPAC name of 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole (CID 149231132) is 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole.

What is the SMILES notation for 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole?

The canonical SMILES for 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole is FC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(-c3cc(-n4c5ccccc5c5cc(-c6cccc(-n7ccc8ccccc87)c6)ccc54)c4ccccc4c3)n2)cc1.

What is the InChIKey of 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole?

The InChIKey is XKHXJCKGSJMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F6N5/c54-52(55,56)39-21-16-33(17-22-39)49-60-50(34-18-23-40(24-19-34)53(57,58)59)62-51(61-49)38-28-37-9-1-3-12-42(37)48(31-38)64-46-15-6-4-13-43(46)44-30-36(20-25-47(44)64)35-10-7-11-41(29-35)63-27-26-32-8-2-5-14-45(32)63/h1-31H.

What are the key properties of 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole?

9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole has a molecular weight of 851.85 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-3-(3-indol-1-ylphenyl)carbazole is sourced from PubChem (CID 149231132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).