9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole

C57H46F2N4 — CID 138566171

About 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole

9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole (PubChem CID 138566171) has the molecular formula C57H46F2N4 and a molecular weight of 825.02 g/mol. Its IUPAC name is 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole
• PubChem CID: 138566171
• Molecular Formula: C57H46F2N4
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.37
• IUPAC Name: 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole
• SMILES: Cc1cc(C)c(C2=CC3c4cc(-c5c(C)cc(C)cc5C)ccc4N(c4ccc(-c5c(F)cccc5F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)C3C=C2)c(C)c1
• InChI: InChI=1S/C57H46F2N4/c1-33-26-35(3)52(36(4)27-33)41-20-23-49-44(30-41)45-31-42(53-37(5)28-34(2)29-38(53)6)21-24-50(45)63(49)51-25-22-43(54-47(58)18-13-19-48(54)59)32-46(51)57-61-55(39-14-9-7-10-15-39)60-56(62-57)40-16-11-8-12-17-40/h7-32,44,49H,1-6H3
• InChIKey: UFKIRRRILHWKIE-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole (CID 138566171) is 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole.

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

The canonical SMILES for 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole is Cc1cc(C)c(C2=CC3c4cc(-c5c(C)cc(C)cc5C)ccc4N(c4ccc(-c5c(F)cccc5F)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)C3C=C2)c(C)c1.

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

The InChIKey is UFKIRRRILHWKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46F2N4/c1-33-26-35(3)52(36(4)27-33)41-20-23-49-44(30-41)45-31-42(53-37(5)28-34(2)29-38(53)6)21-24-50(45)63(49)51-25-22-43(54-47(58)18-13-19-48(54)59)32-46(51)57-61-55(39-14-9-7-10-15-39)60-56(62-57)40-16-11-8-12-17-40/h7-32,44,49H,1-6H3.

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

9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole has a molecular weight of 825.02 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)-4a,9a-dihydrocarbazole is sourced from PubChem (CID 138566171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).