9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole

C48H38F3N3OS — CID 165168077

About 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole

9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole (PubChem CID 165168077) has the molecular formula C48H38F3N3OS and a molecular weight of 761.91 g/mol. Its IUPAC name is 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
• PubChem CID: 165168077
• Molecular Formula: C48H38F3N3OS
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.27
• IUPAC Name: 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
• SMILES: Cc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6ccccc6c6ccccc65)n4)n3)c3ccccc32)s1
• InChI: InChI=1S/C48H38F3N3OS/c1-27(2)31-17-12-18-32(28(3)4)46(31)30-24-44(54-41-19-10-8-15-35(41)36-16-9-11-20-42(36)54)53-45(25-30)55-47-39(48(49,50)51)21-22-40(52-47)37-26-43-38(23-29(5)56-43)34-14-7-6-13-33(34)37/h6-28H,1-5H3
• InChIKey: ZFIWXOAXMDJKAI-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole?

The IUPAC name of 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole (CID 165168077) is 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole.

What is the SMILES notation for 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole?

The canonical SMILES for 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole is Cc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6ccccc6c6ccccc65)n4)n3)c3ccccc32)s1.

What is the InChIKey of 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole?

The InChIKey is ZFIWXOAXMDJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F3N3OS/c1-27(2)31-17-12-18-32(28(3)4)46(31)30-24-44(54-41-19-10-8-15-35(41)36-16-9-11-20-42(36)54)53-45(25-30)55-47-39(48(49,50)51)21-22-40(52-47)37-26-43-38(23-29(5)56-43)34-14-7-6-13-33(34)37/h6-28H,1-5H3.

What are the key properties of 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole?

9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole has a molecular weight of 761.91 g/mol, XLogP of 14.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole is sourced from PubChem (CID 165168077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).