2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C47H40F2N4 — CID 138565246

About 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 138565246) has the molecular formula C47H40F2N4 and a molecular weight of 698.86 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 138565246
• Molecular Formula: C47H40F2N4
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.32
• IUPAC Name: 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc(-c4cc(F)cc(F)c4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C47H40F2N4/c1-46(2,3)33-18-20-37-38-21-19-34(47(4,5)6)27-42(38)53(41(37)26-33)40-22-17-31(32-23-35(48)28-36(49)24-32)25-39(40)45-51-43(29-13-9-7-10-14-29)50-44(52-45)30-15-11-8-12-16-30/h7-28H,1-6H3
• InChIKey: WIDVZRWNDSPSID-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The IUPAC name of 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 138565246) is 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

What is the SMILES notation for 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The canonical SMILES for 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc(-c4cc(F)cc(F)c4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The InChIKey is WIDVZRWNDSPSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N4/c1-46(2,3)33-18-20-37-38-21-19-34(47(4,5)6)27-42(38)53(41(37)26-33)40-22-17-31(32-23-35(48)28-36(49)24-32)25-39(40)45-51-43(29-13-9-7-10-14-29)50-44(52-45)30-15-11-8-12-16-30/h7-28H,1-6H3.

What are the key properties of 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 698.86 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 138565246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).