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

C69H42F2N10 — CID 138565721

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

9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 138565721) has the molecular formula C69H42F2N10 and a molecular weight of 1049.16 g/mol. Its IUPAC name is 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• PubChem CID: 138565721
• Molecular Formula: C69H42F2N10
• Molecular Weight: 1049.16 g/mol
• Exact Mass: 1048.36
• IUPAC Name: 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
• SMILES: Fc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2)c(F)c1
• InChI: InChI=1S/C69H42F2N10/c70-52-34-36-53(57(71)42-52)49-31-35-54(69-79-65(47-27-15-5-16-28-47)74-66(80-69)48-29-17-6-18-30-48)60(41-49)81-58-37-32-50(67-75-61(43-19-7-1-8-20-43)72-62(76-67)44-21-9-2-10-22-44)39-55(58)56-40-51(33-38-59(56)81)68-77-63(45-23-11-3-12-24-45)73-64(78-68)46-25-13-4-14-26-46/h1-42H
• InChIKey: SMCLSQFFKPJXPX-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 120.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.16
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 138565721) is 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

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

The canonical SMILES for 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is Fc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c2)c(F)c1.

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

The InChIKey is SMCLSQFFKPJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42F2N10/c70-52-34-36-53(57(71)42-52)49-31-35-54(69-79-65(47-27-15-5-16-28-47)74-66(80-69)48-29-17-6-18-30-48)60(41-49)81-58-37-32-50(67-75-61(43-19-7-1-8-20-43)72-62(76-67)44-21-9-2-10-22-44)39-55(58)56-40-51(33-38-59(56)81)68-77-63(45-23-11-3-12-24-45)73-64(78-68)46-25-13-4-14-26-46/h1-42H.

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

9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1049.16 g/mol, XLogP of 16.29, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 138565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).