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

C45H25F2N7 — CID 154959875

IUPAC3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)42(35)31-16-19-41(53-37-12-3-1-8-29(37)32-24-27(14-17-39(32)53)44-49-20-6-21-50-44)34(26-48)43(31)54-38-13-4-2-9-30(38)33-25-28(15-18-40(33)54)45-51-22-7-23-52-45/h1-25H
InChIKeyWDDGGRHSWIOTHO-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.61
Rot. Bonds5

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

3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 154959875) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID154959875
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)42(35)31-16-19-41(53-37-12-3-1-8-29(37)32-24-27(14-17-39(32)53)44-49-20-6-21-50-44)34(26-48)43(31)54-38-13-4-2-9-30(38)33-25-28(15-18-40(33)54)45-51-22-7-23-52-45/h1-25H
InChIKeyWDDGGRHSWIOTHO-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

4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146982199
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
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
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557
9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159302244
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
9-[4-(2,6-difluorophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 147018720
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 154959875) is 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is WDDGGRHSWIOTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-35-10-5-11-36(47)42(35)31-16-19-41(53-37-12-3-1-8-29(37)32-24-27(14-17-39(32)53)44-49-20-6-21-50-44)34(26-48)43(31)54-38-13-4-2-9-30(38)33-25-28(15-18-40(33)54)45-51-22-7-23-52-45/h1-25H.
What are the key properties of 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
3-(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 3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 154959875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).