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

C61H37F2N3 — CID 154959933

IUPAC2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1c(F)cccc1F
InChIInChI=1S/C61H37F2N3/c62-53-22-13-23-54(63)61(53)48-37-60(66-57-30-26-45(41-18-9-3-10-19-41)34-51(57)52-35-46(27-31-58(52)66)42-20-11-4-12-21-42)59(36-47(48)38-64)65-55-28-24-43(39-14-5-1-6-15-39)32-49(55)50-33-44(25-29-56(50)65)40-16-7-2-8-17-40/h1-37H
InChIKeyMAVVNTJRFUZIFU-UHFFFAOYSA-N
MW849.98 g/mol
LogP16.37
Rot. Bonds7

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

2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (PubChem CID 154959933) has the molecular formula C61H37F2N3 and a molecular weight of 849.98 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
PubChem CID154959933
Molecular FormulaC61H37F2N3
Molecular Weight849.98 g/mol
Exact Mass849.30
IUPAC Name2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1c(F)cccc1F
InChIInChI=1S/C61H37F2N3/c62-53-22-13-23-54(63)61(53)48-37-60(66-57-30-26-45(41-18-9-3-10-19-41)34-51(57)52-35-46(27-31-58(52)66)42-20-11-4-12-21-42)59(36-47(48)38-64)65-55-28-24-43(39-14-5-1-6-15-39)32-49(55)50-33-44(25-29-56(50)65)40-16-7-2-8-17-40/h1-37H
InChIKeyMAVVNTJRFUZIFU-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-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 154959925
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
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
2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 157252069
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164744045
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
2,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 146996170
2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139420018
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
CID 138729657

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile (CID 154959933) is 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(2,6-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-c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
The InChIKey is MAVVNTJRFUZIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37F2N3/c62-53-22-13-23-54(63)61(53)48-37-60(66-57-30-26-45(41-18-9-3-10-19-41)34-51(57)52-35-46(27-31-58(52)66)42-20-11-4-12-21-42)59(36-47(48)38-64)65-55-28-24-43(39-14-5-1-6-15-39)32-49(55)50-33-44(25-29-56(50)65)40-16-7-2-8-17-40/h1-37H.
What are the key properties of 2-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile?
2-(2,6-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-(2,6-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 154959933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).