5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C49H39N7 — CID 170533140

IUPAC5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1C#N
InChIInChI=1S/C49H39N7/c1-48(2,3)34-20-23-43-38(26-34)39-27-35(49(4,5)6)21-24-44(39)55(43)40-22-19-32(25-33(40)29-51)46-52-45(31-17-15-30(28-50)16-18-31)53-47(54-46)56-41-13-9-7-11-36(41)37-12-8-10-14-42(37)56/h7-27H,1-6H3
InChIKeyKFEZUTAVMHJFMT-UHFFFAOYSA-N
MW725.90 g/mol
LogP11.74
Rot. Bonds4

About 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 170533140) has the molecular formula C49H39N7 and a molecular weight of 725.90 g/mol. Its IUPAC name is 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID170533140
Molecular FormulaC49H39N7
Molecular Weight725.90 g/mol
Exact Mass725.33
IUPAC Name5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1C#N
InChIInChI=1S/C49H39N7/c1-48(2,3)34-20-23-43-38(26-34)39-27-35(49(4,5)6)21-24-44(39)55(43)40-22-19-32(25-33(40)29-51)46-52-45(31-17-15-30(28-50)16-18-31)53-47(54-46)56-41-13-9-7-11-36(41)37-12-8-10-14-42(37)56/h7-27H,1-6H3
InChIKeyKFEZUTAVMHJFMT-UHFFFAOYSA-N
XLogP11.74
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 170444642
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)benzonitrile
CID 170445850
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
3-[3-[4,6-bis[2-(3-tert-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035944
3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146429626
2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170665109
4-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 139496096
5-(3-tert-butylcarbazol-9-yl)-2-[4-[4-(3-tert-butylcarbazol-9-yl)-2-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170525
4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
CID 139495590
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119

Frequently Asked Questions

What is the IUPAC name of 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 170533140) is 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1C#N.
What is the InChIKey of 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is KFEZUTAVMHJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N7/c1-48(2,3)34-20-23-43-38(26-34)39-27-35(49(4,5)6)21-24-44(39)55(43)40-22-19-32(25-33(40)29-51)46-52-45(31-17-15-30(28-50)16-18-31)53-47(54-46)56-41-13-9-7-11-36(41)37-12-8-10-14-42(37)56/h7-27H,1-6H3.
What are the key properties of 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 725.90 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170533140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).