2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile

C55H32FN5 — CID 122401000

IUPAC2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C55H32FN5/c56-51-52(58-43-25-9-1-17-34(43)35-18-2-10-26-44(35)58)42(33-57)53(59-45-27-11-3-19-36(45)37-20-4-12-28-46(37)59)55(61-49-31-15-7-23-40(49)41-24-8-16-32-50(41)61)54(51)60-47-29-13-5-21-38(47)39-22-6-14-30-48(39)60/h1-32H
InChIKeyXDDKMOYYCNAGOF-UHFFFAOYSA-N
MW781.89 g/mol
LogP14.09
Rot. Bonds4

About 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile

2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile (PubChem CID 122401000) has the molecular formula C55H32FN5 and a molecular weight of 781.89 g/mol. Its IUPAC name is 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
PubChem CID122401000
Molecular FormulaC55H32FN5
Molecular Weight781.89 g/mol
Exact Mass781.26
IUPAC Name2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C55H32FN5/c56-51-52(58-43-25-9-1-17-34(43)35-18-2-10-26-44(35)58)42(33-57)53(59-45-27-11-3-19-36(45)37-20-4-12-28-46(37)59)55(61-49-31-15-7-23-40(49)41-24-8-16-32-50(41)61)54(51)60-47-29-13-5-21-38(47)39-22-6-14-30-48(39)60/h1-32H
InChIKeyXDDKMOYYCNAGOF-UHFFFAOYSA-N
XLogP14.09
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2-carbazol-9-yl-3,5,6-trifluorobenzonitrile
CID 146406018
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
CID 121303121
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
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-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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile?
The IUPAC name of 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile (CID 122401000) is 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile?
The InChIKey is XDDKMOYYCNAGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32FN5/c56-51-52(58-43-25-9-1-17-34(43)35-18-2-10-26-44(35)58)42(33-57)53(59-45-27-11-3-19-36(45)37-20-4-12-28-46(37)59)55(61-49-31-15-7-23-40(49)41-24-8-16-32-50(41)61)54(51)60-47-29-13-5-21-38(47)39-22-6-14-30-48(39)60/h1-32H.
What are the key properties of 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile?
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile has a molecular weight of 781.89 g/mol, XLogP of 14.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 122401000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).