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

C53H32F6N4 — CID 162611705

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

9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole (PubChem CID 162611705) has the molecular formula C53H32F6N4 and a molecular weight of 838.86 g/mol. Its IUPAC name is 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 162611705
• Molecular Formula: C53H32F6N4
• Molecular Weight: 838.86 g/mol
• Exact Mass: 838.25
• IUPAC Name: 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
• SMILES: FC(F)(F)c1cc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C53H32F6N4/c54-52(55,56)40-27-39(28-41(31-40)53(57,58)59)44-32-42(23-24-43(44)51-61-49(35-17-9-3-10-18-35)60-50(62-51)36-19-11-4-12-20-36)63-47-25-21-37(33-13-5-1-6-14-33)29-45(47)46-30-38(22-26-48(46)63)34-15-7-2-8-16-34/h1-32H
• InChIKey: ASRIPNYLVQSYTH-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.86
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole (CID 162611705) is 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole is FC(F)(F)c1cc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1.

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

The InChIKey is ASRIPNYLVQSYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32F6N4/c54-52(55,56)40-27-39(28-41(31-40)53(57,58)59)44-32-42(23-24-43(44)51-61-49(35-17-9-3-10-18-35)60-50(62-51)36-19-11-4-12-20-36)63-47-25-21-37(33-13-5-1-6-14-33)29-45(47)46-30-38(22-26-48(46)63)34-15-7-2-8-16-34/h1-32H.

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

9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 838.86 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3,5-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 162611705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).