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

C49H31F6N9 — CID 134473797

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
InChIInChI=1S/C49H31F6N9/c1-25-57-26(2)60-46(59-25)29-13-17-42-36(19-29)34-9-5-7-11-40(34)63(42)44-21-31(33-16-15-32(48(50,51)52)23-39(33)49(53,54)55)22-45(38(44)24-56)64-41-12-8-6-10-35(41)37-20-30(14-18-43(37)64)47-61-27(3)58-28(4)62-47/h5-23H,1-4H3
InChIKeySUEONVLJNLVJCR-UHFFFAOYSA-N
MW859.84 g/mol
LogP12.39
Rot. Bonds5

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

4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 134473797) has the molecular formula C49H31F6N9 and a molecular weight of 859.84 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID134473797
Molecular FormulaC49H31F6N9
Molecular Weight859.84 g/mol
Exact Mass859.26
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1
InChIInChI=1S/C49H31F6N9/c1-25-57-26(2)60-46(59-25)29-13-17-42-36(19-29)34-9-5-7-11-40(34)63(42)44-21-31(33-16-15-32(48(50,51)52)23-39(33)49(53,54)55)22-45(38(44)24-56)64-41-12-8-6-10-35(41)37-20-30(14-18-43(37)64)47-61-27(3)58-28(4)62-47/h5-23H,1-4H3
InChIKeySUEONVLJNLVJCR-UHFFFAOYSA-N
XLogP12.39
TPSA110.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.84
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 134473598
3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138499169
2,6-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 142414176
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 139402021
2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501960
4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499166
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile;4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 158283919
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419887
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
4-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473325

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)c2C#N)n1.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is SUEONVLJNLVJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F6N9/c1-25-57-26(2)60-46(59-25)29-13-17-42-36(19-29)34-9-5-7-11-40(34)63(42)44-21-31(33-16-15-32(48(50,51)52)23-39(33)49(53,54)55)22-45(38(44)24-56)64-41-12-8-6-10-35(41)37-20-30(14-18-43(37)64)47-61-27(3)58-28(4)62-47/h5-23H,1-4H3.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 859.84 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).