3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C47H31F3N10 — CID 146394115

IUPAC3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C#N)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1
InChIInChI=1S/C47H31F3N10/c1-25-53-26(2)56-45(55-25)30-13-15-41-37(20-30)34-9-5-7-11-39(34)59(41)43-24-52-44(22-36(43)32-17-29(23-51)18-33(19-32)47(48,49)50)60-40-12-8-6-10-35(40)38-21-31(14-16-42(38)60)46-57-27(3)54-28(4)58-46/h5-22,24H,1-4H3
InChIKeyWMEYLFYLKDCAKL-UHFFFAOYSA-N
MW792.83 g/mol
LogP10.77
Rot. Bonds5

About 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146394115) has the molecular formula C47H31F3N10 and a molecular weight of 792.83 g/mol. Its IUPAC name is 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146394115
Molecular FormulaC47H31F3N10
Molecular Weight792.83 g/mol
Exact Mass792.27
IUPAC Name3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C#N)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1
InChIInChI=1S/C47H31F3N10/c1-25-53-26(2)56-45(55-25)30-13-15-41-37(20-30)34-9-5-7-11-39(34)59(41)43-24-52-44(22-36(43)32-17-29(23-51)18-33(19-32)47(48,49)50)60-40-12-8-6-10-35(40)38-21-31(14-16-42(38)60)46-57-27(3)54-28(4)58-46/h5-22,24H,1-4H3
InChIKeyWMEYLFYLKDCAKL-UHFFFAOYSA-N
XLogP10.77
TPSA123.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.83
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[9-[5-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162572240
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
2-[2,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452400
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760
4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546458
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386762
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134473797
4-[9-[5-[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-7-(4-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146393827
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386784
5-[9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 162611751

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146394115) is 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C#N)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1.
What is the InChIKey of 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is WMEYLFYLKDCAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N10/c1-25-53-26(2)56-45(55-25)30-13-15-41-37(20-30)34-9-5-7-11-39(34)59(41)43-24-52-44(22-36(43)32-17-29(23-51)18-33(19-32)47(48,49)50)60-40-12-8-6-10-35(40)38-21-31(14-16-42(38)60)46-57-27(3)54-28(4)58-46/h5-22,24H,1-4H3.
What are the key properties of 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 792.83 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146394115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).