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

C59H41F6N15 — CID 134287620

IUPAC2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C#N)n1
InChIInChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-13-48-44(19-35)45-20-36(55-73-29(3)68-30(4)74-55)10-14-49(45)79(48)52-25-43(39-17-41(58(60,61)62)24-42(18-39)59(63,64)65)53(23-40(52)26-66)80-50-15-11-37(56-75-31(5)69-32(6)76-56)21-46(50)47-22-38(12-16-51(47)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3
InChIKeyNUPRBEAIFGZVHH-UHFFFAOYSA-N
MW1074.07 g/mol
LogP13.33
Rot. Bonds7

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

2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134287620) has the molecular formula C59H41F6N15 and a molecular weight of 1074.07 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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134287620
Molecular FormulaC59H41F6N15
Molecular Weight1074.07 g/mol
Exact Mass1073.36
IUPAC Name2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C#N)n1
InChIInChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-13-48-44(19-35)45-20-36(55-73-29(3)68-30(4)74-55)10-14-49(45)79(48)52-25-43(39-17-41(58(60,61)62)24-42(18-39)59(63,64)65)53(23-40(52)26-66)80-50-15-11-37(56-75-31(5)69-32(6)76-56)21-46(50)47-22-38(12-16-51(47)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3
InChIKeyNUPRBEAIFGZVHH-UHFFFAOYSA-N
XLogP13.33
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.07
LogP ≤ 513.33
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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (CID 134287620) is 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(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-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccc(-c5nc(C)nc(C)n5)cc4c4cc(-c5nc(C)nc(C)n5)ccc43)cc2C#N)n1.
What is the InChIKey of 2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NUPRBEAIFGZVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-13-48-44(19-35)45-20-36(55-73-29(3)68-30(4)74-55)10-14-49(45)79(48)52-25-43(39-17-41(58(60,61)62)24-42(18-39)59(63,64)65)53(23-40(52)26-66)80-50-15-11-37(56-75-31(5)69-32(6)76-56)21-46(50)47-22-38(12-16-51(47)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3.
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-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1074.07 g/mol, XLogP of 13.33, 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-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134287620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).