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

C64H33F18N3 — CID 155446573

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

3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 155446573) has the molecular formula C64H33F18N3 and a molecular weight of 1185.95 g/mol. Its IUPAC name is 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 155446573
• Molecular Formula: C64H33F18N3
• Molecular Weight: 1185.95 g/mol
• Exact Mass: 1185.24
• IUPAC Name: 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: FC(F)(F)c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C64H33F18N3/c65-59(66,67)41-15-7-13-36(25-41)47-29-40(54-33-53(34-9-3-1-4-10-34)83-58(84-54)35-11-5-2-6-12-35)30-48(37-14-8-16-42(26-37)60(68,69)70)57(47)85-55-23-17-38(45-21-19-43(61(71,72)73)31-51(45)63(77,78)79)27-49(55)50-28-39(18-24-56(50)85)46-22-20-44(62(74,75)76)32-52(46)64(80,81)82/h1-33H
• InChIKey: MMOWKAHTYIQJCT-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.95
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole (CID 155446573) is 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole is FC(F)(F)c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1.

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

The InChIKey is MMOWKAHTYIQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H33F18N3/c65-59(66,67)41-15-7-13-36(25-41)47-29-40(54-33-53(34-9-3-1-4-10-34)83-58(84-54)35-11-5-2-6-12-35)30-48(37-14-8-16-42(26-37)60(68,69)70)57(47)85-55-23-17-38(45-21-19-43(61(71,72)73)31-51(45)63(77,78)79)27-49(55)50-28-39(18-24-56(50)85)46-22-20-44(62(74,75)76)32-52(46)64(80,81)82/h1-33H.

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

3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 1185.95 g/mol, XLogP of 21.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 155446573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).