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

C59H44F3N15 — CID 134295634

IUPAC2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(C#N)cc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C59H44F3N15/c1-28-18-41(20-43(19-28)59(60,61)62)44-26-53(76-49-14-10-37(55-68-29(2)64-30(3)69-55)21-45(49)46-22-38(11-15-50(46)76)56-70-31(4)65-32(5)71-56)42(27-63)25-54(44)77-51-16-12-39(57-72-33(6)66-34(7)73-57)23-47(51)48-24-40(13-17-52(48)77)58-74-35(8)67-36(9)75-58/h10-26H,1-9H3
InChIKeyZXEADAVXFYSTGR-UHFFFAOYSA-N
MW1020.10 g/mol
LogP12.62
Rot. Bonds7

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

2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295634) has the molecular formula C59H44F3N15 and a molecular weight of 1020.10 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295634
Molecular FormulaC59H44F3N15
Molecular Weight1020.10 g/mol
Exact Mass1019.39
IUPAC Name2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(C#N)cc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C59H44F3N15/c1-28-18-41(20-43(19-28)59(60,61)62)44-26-53(76-49-14-10-37(55-68-29(2)64-30(3)69-55)21-45(49)46-22-38(11-15-50(46)76)56-70-31(4)65-32(5)71-56)42(27-63)25-54(44)77-51-16-12-39(57-72-33(6)66-34(7)73-57)23-47(51)48-24-40(13-17-52(48)77)58-74-35(8)67-36(9)75-58/h10-26H,1-9H3
InChIKeyZXEADAVXFYSTGR-UHFFFAOYSA-N
XLogP12.62
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.10
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295634) is 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)c(C#N)cc2-n2c3ccc(-c4nc(C)nc(C)n4)cc3c3cc(-c4nc(C)nc(C)n4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZXEADAVXFYSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44F3N15/c1-28-18-41(20-43(19-28)59(60,61)62)44-26-53(76-49-14-10-37(55-68-29(2)64-30(3)69-55)21-45(49)46-22-38(11-15-50(46)76)56-70-31(4)65-32(5)71-56)42(27-63)25-54(44)77-51-16-12-39(57-72-33(6)66-34(7)73-57)23-47(51)48-24-40(13-17-52(48)77)58-74-35(8)67-36(9)75-58/h10-26H,1-9H3.
What are the key properties of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1020.10 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).