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

C65H38F6N6 — CID 162611736

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

9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 162611736) has the molecular formula C65H38F6N6 and a molecular weight of 1017.05 g/mol. Its IUPAC name is 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 162611736
• Molecular Formula: C65H38F6N6
• Molecular Weight: 1017.05 g/mol
• Exact Mass: 1016.31
• IUPAC Name: 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: FC(F)(F)c1ccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C65H38F6N6/c66-64(67,68)41-27-31-45(54(35-41)65(69,70)71)51-36-42(28-32-50(51)63-73-61(39-15-3-1-4-16-39)72-62(74-63)40-17-5-2-6-18-40)77-59-33-29-43(75-55-23-11-7-19-46(55)47-20-8-12-24-56(47)75)37-52(59)53-38-44(30-34-60(53)77)76-57-25-13-9-21-48(57)49-22-10-14-26-58(49)76/h1-38H
• InChIKey: RUEHRXRRAAPKEL-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.05
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole (CID 162611736) is 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole is FC(F)(F)c1ccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C(F)(F)F)c1.

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

The InChIKey is RUEHRXRRAAPKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38F6N6/c66-64(67,68)41-27-31-45(54(35-41)65(69,70)71)51-36-42(28-32-50(51)63-73-61(39-15-3-1-4-16-39)72-62(74-63)40-17-5-2-6-18-40)77-59-33-29-43(75-55-23-11-7-19-46(55)47-20-8-12-24-56(47)75)37-52(59)53-38-44(30-34-60(53)77)76-57-25-13-9-21-48(57)49-22-10-14-26-58(49)76/h1-38H.

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

9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 1017.05 g/mol, XLogP of 17.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2,4-bis(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 162611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).