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

C59H34F6N6 — CID 156511477

IUPAC4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C59H34F6N6/c60-58(61,62)42-26-28-43(48(32-42)59(63,64)65)41-25-27-45-44-23-13-14-24-53(44)71(54(45)31-41)55-46(51-33-49(37-15-5-1-6-16-37)67-56(69-51)39-19-9-3-10-20-39)29-36(35-66)30-47(55)52-34-50(38-17-7-2-8-18-38)68-57(70-52)40-21-11-4-12-22-40/h1-34H
InChIKeyAQYOPFZRWAKAHJ-UHFFFAOYSA-N
MW940.95 g/mol
LogP15.94
Rot. Bonds8

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

4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 156511477) has the molecular formula C59H34F6N6 and a molecular weight of 940.95 g/mol. Its IUPAC name is 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID156511477
Molecular FormulaC59H34F6N6
Molecular Weight940.95 g/mol
Exact Mass940.27
IUPAC Name4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C59H34F6N6/c60-58(61,62)42-26-28-43(48(32-42)59(63,64)65)41-25-27-45-44-23-13-14-24-53(44)71(54(45)31-41)55-46(51-33-49(37-15-5-1-6-16-37)67-56(69-51)39-19-9-3-10-20-39)29-36(35-66)30-47(55)52-34-50(38-17-7-2-8-18-38)68-57(70-52)40-21-11-4-12-22-40/h1-34H
InChIKeyAQYOPFZRWAKAHJ-UHFFFAOYSA-N
XLogP15.94
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.95
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
5-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511621
4-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446450
4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511618
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138555506
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 156511664
2-[2,4-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137420851
4,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321386
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[6-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 162572662
4,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419834
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
3-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 142533608

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 156511477) is 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is AQYOPFZRWAKAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F6N6/c60-58(61,62)42-26-28-43(48(32-42)59(63,64)65)41-25-27-45-44-23-13-14-24-53(44)71(54(45)31-41)55-46(51-33-49(37-15-5-1-6-16-37)67-56(69-51)39-19-9-3-10-20-39)29-36(35-66)30-47(55)52-34-50(38-17-7-2-8-18-38)68-57(70-52)40-21-11-4-12-22-40/h1-34H.
What are the key properties of 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile?
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 940.95 g/mol, XLogP of 15.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3,5-bis(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 156511477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).