4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile

C46H22F12N4 — CID 147090698

IUPAC4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C46H22F12N4/c47-43(48,49)26-9-13-30-31-14-10-27(44(50,51)52)19-38(31)61(37(30)18-26)41-17-25(23-59)34(36-8-4-7-35(60-36)24-5-2-1-3-6-24)22-42(41)62-39-20-28(45(53,54)55)11-15-32(39)33-16-12-29(21-40(33)62)46(56,57)58/h1-22H
InChIKeyBITBRDSAFVNJEN-UHFFFAOYSA-N
MW858.69 g/mol
LogP14.56
Rot. Bonds4

About 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile

4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile (PubChem CID 147090698) has the molecular formula C46H22F12N4 and a molecular weight of 858.69 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
PubChem CID147090698
Molecular FormulaC46H22F12N4
Molecular Weight858.69 g/mol
Exact Mass858.17
IUPAC Name4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C46H22F12N4/c47-43(48,49)26-9-13-30-31-14-10-27(44(50,51)52)19-38(31)61(37(30)18-26)41-17-25(23-59)34(36-8-4-7-35(60-36)24-5-2-1-3-6-24)22-42(41)62-39-20-28(45(53,54)55)11-15-32(39)33-16-12-29(21-40(33)62)46(56,57)58/h1-22H
InChIKeyBITBRDSAFVNJEN-UHFFFAOYSA-N
XLogP14.56
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.69
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-phenyl-2-pyridinyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146845706
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605
2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501945
4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216774
3-[4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146237978
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610904
9-[2-(2,7-dimethylcarbazol-9-yl)-4-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]-2,7-dimethylcarbazole
CID 155216770
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile (CID 147090698) is 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile is N#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)cc1-c1cccc(-c2ccccc2)n1.
What is the InChIKey of 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile?
The InChIKey is BITBRDSAFVNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F12N4/c47-43(48,49)26-9-13-30-31-14-10-27(44(50,51)52)19-38(31)61(37(30)18-26)41-17-25(23-59)34(36-8-4-7-35(60-36)24-5-2-1-3-6-24)22-42(41)62-39-20-28(45(53,54)55)11-15-32(39)33-16-12-29(21-40(33)62)46(56,57)58/h1-22H.
What are the key properties of 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile?
4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile has a molecular weight of 858.69 g/mol, XLogP of 14.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 147090698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).