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

C86H49F12N5 — CID 158384028

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

9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole (PubChem CID 158384028) has the molecular formula C86H49F12N5 and a molecular weight of 1380.35 g/mol. Its IUPAC name is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole
• PubChem CID: 158384028
• Molecular Formula: C86H49F12N5
• Molecular Weight: 1380.35 g/mol
• Exact Mass: 1379.38
• IUPAC Name: 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-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(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C86H49F12N5/c87-83(88,89)59-39-56(40-60(47-59)84(90,91)92)54-31-37-79-71(43-54)72-44-55(57-41-61(85(93,94)95)48-62(42-57)86(96,97)98)32-38-80(72)103(79)81-69(50-27-33-63(34-28-50)101-75-23-11-7-19-65(75)66-20-8-12-24-76(66)101)45-58(74-49-73(52-15-3-1-4-16-52)99-82(100-74)53-17-5-2-6-18-53)46-70(81)51-29-35-64(36-30-51)102-77-25-13-9-21-67(77)68-22-10-14-26-78(68)102/h1-49H
• InChIKey: COTWZLVASBXWNI-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(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole?

The IUPAC name of 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole (CID 158384028) is 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-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(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(C(F)(F)F)c1.

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

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

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

9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-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(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 158384028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).