9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole

C86H49F12N5 — CID 166786535

About 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole (PubChem CID 166786535) has the molecular formula C86H49F12N5 and a molecular weight of 1380.35 g/mol. Its IUPAC name is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole
• PubChem CID: 166786535
• Molecular Formula: C86H49F12N5
• Molecular Weight: 1380.35 g/mol
• Exact Mass: 1379.38
• IUPAC Name: 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole
• SMILES: FC(F)(F)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C86H49F12N5/c87-83(88,89)59-37-56(38-60(47-59)84(90,91)92)52-33-35-79-71(43-52)72-44-53(57-39-61(85(93,94)95)48-62(40-57)86(96,97)98)34-36-80(72)103(79)81-69(54-21-15-23-63(41-54)101-75-29-11-7-25-65(75)66-26-8-12-30-76(66)101)45-58(82-99-73(50-17-3-1-4-18-50)49-74(100-82)51-19-5-2-6-20-51)46-70(81)55-22-16-24-64(42-55)102-77-31-13-9-27-67(77)68-28-10-14-32-78(68)102/h1-49H
• InChIKey: OQQSKBZERMWIAU-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.35
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole?

The IUPAC name of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole (CID 166786535) is 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole.

What is the SMILES notation for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole?

The canonical SMILES for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole is FC(F)(F)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole?

The InChIKey is OQQSKBZERMWIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H49F12N5/c87-83(88,89)59-37-56(38-60(47-59)84(90,91)92)52-33-35-79-71(43-52)72-44-53(57-39-61(85(93,94)95)48-62(40-57)86(96,97)98)34-36-80(72)103(79)81-69(54-21-15-23-63(41-54)101-75-29-11-7-25-65(75)66-26-8-12-30-76(66)101)45-58(82-99-73(50-17-3-1-4-18-50)49-74(100-82)51-19-5-2-6-20-51)46-70(81)55-22-16-24-64(42-55)102-77-31-13-9-27-67(77)68-28-10-14-32-78(68)102/h1-49H.

What are the key properties of 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole?

9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole has a molecular weight of 1380.35 g/mol, XLogP of 25.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 166786535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).