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

C68H41F9N4 — CID 161474942

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

3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole (PubChem CID 161474942) has the molecular formula C68H41F9N4 and a molecular weight of 1085.09 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole
• PubChem CID: 161474942
• Molecular Formula: C68H41F9N4
• Molecular Weight: 1085.09 g/mol
• Exact Mass: 1084.32
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole
• SMILES: Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C68H41F9N4/c1-40-30-46(32-48(31-40)66(69,70)71)43-25-29-63-56(35-43)53-20-10-13-23-61(53)81(63)64-37-45(58-39-57(41-14-4-2-5-15-41)78-65(79-58)42-16-6-3-7-17-42)24-27-54(64)51-18-8-11-21-59(51)80-60-22-12-9-19-52(60)55-36-44(26-28-62(55)80)47-33-49(67(72,73)74)38-50(34-47)68(75,76)77/h2-39H,1H3
• InChIKey: IOSMLABAVQTOBB-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.09
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole (CID 161474942) is 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole.

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

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccccc2-n2c3ccccc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc(C(F)(F)F)c1.

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

The InChIKey is IOSMLABAVQTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41F9N4/c1-40-30-46(32-48(31-40)66(69,70)71)43-25-29-63-56(35-43)53-20-10-13-23-61(53)81(63)64-37-45(58-39-57(41-14-4-2-5-15-41)78-65(79-58)42-16-6-3-7-17-42)24-27-54(64)51-18-8-11-21-59(51)80-60-22-12-9-19-52(60)55-36-44(26-28-62(55)80)47-33-49(67(72,73)74)38-50(34-47)68(75,76)77/h2-39H,1H3.

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

3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole has a molecular weight of 1085.09 g/mol, XLogP of 20.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-(2,6-diphenylpyrimidin-4-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 161474942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).