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

C52H29F6N5O — CID 162573797

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

9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole (PubChem CID 162573797) has the molecular formula C52H29F6N5O and a molecular weight of 853.83 g/mol. Its IUPAC name is 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
• PubChem CID: 162573797
• Molecular Formula: C52H29F6N5O
• Molecular Weight: 853.83 g/mol
• Exact Mass: 853.23
• IUPAC Name: 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole
• SMILES: FC(F)(F)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ncccc2-c2ccc3oc4ccccc4c3c2)c1
• InChI: InChI=1S/C52H29F6N5O/c53-51(54,55)33-18-22-43-39(27-33)40-28-34(52(56,57)58)19-23-44(40)63(43)35-20-21-38(50-61-48(30-10-3-1-4-11-30)60-49(62-50)31-12-5-2-6-13-31)42(29-35)47-36(15-9-25-59-47)32-17-24-46-41(26-32)37-14-7-8-16-45(37)64-46/h1-29H
• InChIKey: UBMPXNNXIASAIH-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.83
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole (CID 162573797) is 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole.

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

The canonical SMILES for 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole is FC(F)(F)c1ccc2c(c1)c1cc(C(F)(F)F)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ncccc2-c2ccc3oc4ccccc4c3c2)c1.

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

The InChIKey is UBMPXNNXIASAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F6N5O/c53-51(54,55)33-18-22-43-39(27-33)40-28-34(52(56,57)58)19-23-44(40)63(43)35-20-21-38(50-61-48(30-10-3-1-4-11-30)60-49(62-50)31-12-5-2-6-13-31)42(29-35)47-36(15-9-25-59-47)32-17-24-46-41(26-32)37-14-7-8-16-45(37)64-46/h1-29H.

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

9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole has a molecular weight of 853.83 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3-dibenzofuran-2-yl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(trifluoromethyl)carbazole is sourced from PubChem (CID 162573797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).