4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile

C59H41F6N15 — CID 134473353

IUPAC4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cc(C#N)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4-n4c5cc(-c6nc(C)nc(C)n6)ccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1
InChIInChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-14-42-43-15-10-36(55-73-29(3)68-30(4)74-55)20-49(43)79(48(42)19-35)52-23-39(26-66)46(41-18-13-40(58(60,61)62)24-47(41)59(63,64)65)25-53(52)80-50-21-37(56-75-31(5)69-32(6)76-56)11-16-44(50)45-17-12-38(22-51(45)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3
InChIKeyHUAVHBAKYQXXEA-UHFFFAOYSA-N
MW1074.07 g/mol
LogP13.33
Rot. Bonds7

About 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134473353) has the molecular formula C59H41F6N15 and a molecular weight of 1074.07 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID134473353
Molecular FormulaC59H41F6N15
Molecular Weight1074.07 g/mol
Exact Mass1073.36
IUPAC Name4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cc(C#N)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4-n4c5cc(-c6nc(C)nc(C)n6)ccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1
InChIInChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-14-42-43-15-10-36(55-73-29(3)68-30(4)74-55)20-49(43)79(48(42)19-35)52-23-39(26-66)46(41-18-13-40(58(60,61)62)24-47(41)59(63,64)65)25-53(52)80-50-21-37(56-75-31(5)69-32(6)76-56)11-16-44(50)45-17-12-38(22-51(45)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3
InChIKeyHUAVHBAKYQXXEA-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 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 134473353) is 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4cc(C#N)c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4-n4c5cc(-c6nc(C)nc(C)n6)ccc5c5ccc(-c6nc(C)nc(C)n6)cc54)c3c2)n1.
What is the InChIKey of 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HUAVHBAKYQXXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41F6N15/c1-27-67-28(2)72-54(71-27)35-9-14-42-43-15-10-36(55-73-29(3)68-30(4)74-55)20-49(43)79(48(42)19-35)52-23-39(26-66)46(41-18-13-40(58(60,61)62)24-47(41)59(63,64)65)25-53(52)80-50-21-37(56-75-31(5)69-32(6)76-56)11-16-44(50)45-17-12-38(22-51(45)80)57-77-33(7)70-34(8)78-57/h9-25H,1-8H3.
What are the key properties of 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-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 4,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134473353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).