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

C61H38F6N4S — CID 159803703

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

9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole (PubChem CID 159803703) has the molecular formula C61H38F6N4S and a molecular weight of 973.06 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 159803703
• Molecular Formula: C61H38F6N4S
• Molecular Weight: 973.06 g/mol
• Exact Mass: 972.27
• IUPAC Name: 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• SMILES: Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C(F)(F)F)c4)ccc2n3-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C61H38F6N4S/c1-35-25-43(29-45(27-35)60(62,63)64)40-19-22-52-49(31-40)50-32-41(44-26-36(2)28-46(30-44)61(65,66)67)20-23-53(50)71(52)54-24-18-39(42-17-21-48-47-15-9-10-16-55(47)72-56(48)34-42)33-51(54)59-69-57(37-11-5-3-6-12-37)68-58(70-59)38-13-7-4-8-14-38/h3-34H,1-2H3
• InChIKey: QJCMCEUMVACYTD-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.06
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole (CID 159803703) is 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole is Cc1cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C(F)(F)F)c4)ccc2n3-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1.

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

The InChIKey is QJCMCEUMVACYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38F6N4S/c1-35-25-43(29-45(27-35)60(62,63)64)40-19-22-52-49(31-40)50-32-41(44-26-36(2)28-46(30-44)61(65,66)67)20-23-53(50)71(52)54-24-18-39(42-17-21-48-47-15-9-10-16-55(47)72-56(48)34-42)33-51(54)59-69-57(37-11-5-3-6-12-37)68-58(70-59)38-13-7-4-8-14-38/h3-34H,1-2H3.

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

9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole has a molecular weight of 973.06 g/mol, XLogP of 17.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 159803703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).