2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile

C56H30F5N5 — CID 146532461

IUPAC2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(F)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)[nH]c3cc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C56H30F5N5/c57-51-53(64-45-16-6-1-11-36(45)37-12-2-7-17-46(37)64)42(30-62)54(52(58)55(51)66-47-18-8-3-13-38(47)39-14-4-9-19-48(39)66)65-49-20-10-5-15-40(49)41-27-31(22-26-50(41)65)32-21-24-34-35-25-23-33(56(59,60)61)29-44(35)63-43(34)28-32/h1-29,63H
InChIKeyXCQFFZDYEQYKPH-UHFFFAOYSA-N
MW867.88 g/mol
LogP15.45
Rot. Bonds4

About 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile

2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile (PubChem CID 146532461) has the molecular formula C56H30F5N5 and a molecular weight of 867.88 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
PubChem CID146532461
Molecular FormulaC56H30F5N5
Molecular Weight867.88 g/mol
Exact Mass867.24
IUPAC Name2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(F)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)[nH]c3cc(C(F)(F)F)ccc34)ccc21
InChIInChI=1S/C56H30F5N5/c57-51-53(64-45-16-6-1-11-36(45)37-12-2-7-17-46(37)64)42(30-62)54(52(58)55(51)66-47-18-8-3-13-38(47)39-14-4-9-19-48(39)66)65-49-20-10-5-15-40(49)41-27-31(22-26-50(41)65)32-21-24-34-35-25-23-33(56(59,60)61)29-44(35)63-43(34)28-32/h1-29,63H
InChIKeyXCQFFZDYEQYKPH-UHFFFAOYSA-N
XLogP15.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.88
LogP ≤ 515.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5-di(carbazol-9-yl)pyridine-4-carbonitrile
CID 137369356
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137369012
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
3-(9H-carbazol-3-yl)-6-(trifluoromethyl)-9-[4-(trifluoromethyl)phenyl]carbazole
CID 59307060
3,5-bis(11H-[1]benzothiolo[3,2-b]carbazol-1-yl)-2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146473829
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile?
The IUPAC name of 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile (CID 146532461) is 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(F)c1-n1c2ccccc2c2cc(-c3ccc4c(c3)[nH]c3cc(C(F)(F)F)ccc34)ccc21.
What is the InChIKey of 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile?
The InChIKey is XCQFFZDYEQYKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30F5N5/c57-51-53(64-45-16-6-1-11-36(45)37-12-2-7-17-46(37)64)42(30-62)54(52(58)55(51)66-47-18-8-3-13-38(47)39-14-4-9-19-48(39)66)65-49-20-10-5-15-40(49)41-27-31(22-26-50(41)65)32-21-24-34-35-25-23-33(56(59,60)61)29-44(35)63-43(34)28-32/h1-29,63H.
What are the key properties of 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile?
2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile has a molecular weight of 867.88 g/mol, XLogP of 15.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146532461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).