2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

C61H37F2N3 — CID 154959925

IUPAC2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C61H37F2N3/c62-49-29-47(30-50(63)36-49)51-37-61(66-58-27-23-45(41-17-9-3-10-18-41)33-54(58)55-34-46(24-28-59(55)66)42-19-11-4-12-20-42)60(35-48(51)38-64)65-56-25-21-43(39-13-5-1-6-14-39)31-52(56)53-32-44(22-26-57(53)65)40-15-7-2-8-16-40/h1-37H
InChIKeyMOVGEMCMEVDNHF-UHFFFAOYSA-N
MW849.98 g/mol
LogP16.37
Rot. Bonds7

About 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile

2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 154959925) has the molecular formula C61H37F2N3 and a molecular weight of 849.98 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID154959925
Molecular FormulaC61H37F2N3
Molecular Weight849.98 g/mol
Exact Mass849.30
IUPAC Name2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C61H37F2N3/c62-49-29-47(30-50(63)36-49)51-37-61(66-58-27-23-45(41-17-9-3-10-18-41)33-54(58)55-34-46(24-28-59(55)66)42-19-11-4-12-20-42)60(35-48(51)38-64)65-56-25-21-43(39-13-5-1-6-14-39)31-52(56)53-32-44(22-26-57(53)65)40-15-7-2-8-16-40/h1-37H
InChIKeyMOVGEMCMEVDNHF-UHFFFAOYSA-N
XLogP16.37
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.98
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 154959933
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(3,5-difluorophenyl)benzonitrile
CID 164743983
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
5-[9-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138729285
9-[2-(3,5-difluorophenyl)-4-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-phenylcarbazole
CID 153223414
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
3,6-bis(3,5-difluorophenyl)-9-(2-phenylphenyl)carbazole
CID 169284749

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 154959925) is 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is MOVGEMCMEVDNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37F2N3/c62-49-29-47(30-50(63)36-49)51-37-61(66-58-27-23-45(41-17-9-3-10-18-41)33-54(58)55-34-46(24-28-59(55)66)42-19-11-4-12-20-42)60(35-48(51)38-64)65-56-25-21-43(39-13-5-1-6-14-39)31-52(56)53-32-44(22-26-57(53)65)40-15-7-2-8-16-40/h1-37H.
What are the key properties of 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile has a molecular weight of 849.98 g/mol, XLogP of 16.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 154959925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).