4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C45H25F2N7 — CID 146982199

IUPAC4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2c(F)cccc2F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)43(35)29-24-41(53-37-12-3-1-8-30(37)32-22-27(14-16-39(32)53)44-49-18-6-19-50-44)34(26-48)42(25-29)54-38-13-4-2-9-31(38)33-23-28(15-17-40(33)54)45-51-20-7-21-52-45/h1-25H
InChIKeyAONMWUQIOAMCMX-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.61
Rot. Bonds5

About 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 146982199) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID146982199
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2c(F)cccc2F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)43(35)29-24-41(53-37-12-3-1-8-30(37)32-22-27(14-16-39(32)53)44-49-18-6-19-50-44)34(26-48)42(25-29)54-38-13-4-2-9-31(38)33-23-28(15-17-40(33)54)45-51-20-7-21-52-45/h1-25H
InChIKeyAONMWUQIOAMCMX-UHFFFAOYSA-N
XLogP10.61
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
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
2,6-di(carbazol-9-yl)-4-(2,4,6-trifluorophenyl)benzonitrile
CID 142489631
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 161454396
2,6-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 152833052
2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
CID 148504830
4-(3-cyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146238092
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 157118113
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
4-pyridin-4-yl-2,6-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 134292587

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 146982199) is 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)cc(-c2c(F)cccc2F)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is AONMWUQIOAMCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)43(35)29-24-41(53-37-12-3-1-8-30(37)32-22-27(14-16-39(32)53)44-49-18-6-19-50-44)34(26-48)42(25-29)54-38-13-4-2-9-31(38)33-23-28(15-17-40(33)54)45-51-20-7-21-52-45/h1-25H.
What are the key properties of 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 701.74 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146982199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).