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

C82H70N8 — CID 162681299

IUPAC3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2-c2cccc(C#N)c2)nc(-c2cc(-c3cccc(C#N)c3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n1
InChIInChI=1S/C82H70N8/c1-79(2,3)58-28-34-70-64(43-58)65-44-59(80(4,5)6)29-35-71(65)89(70)74-32-26-55(53-21-15-18-50(38-53)47-83)41-68(74)77-86-76(63-25-14-13-24-62(63)57-23-17-20-52(40-57)49-85)87-78(88-77)69-42-56(54-22-16-19-51(39-54)48-84)27-33-75(69)90-72-36-30-60(81(7,8)9)45-66(72)67-46-61(82(10,11)12)31-37-73(67)90/h13-46H,1-12H3
InChIKeyXUAHFEIPCJZQOD-UHFFFAOYSA-N
MW1167.52 g/mol
LogP20.87
Rot. Bonds8

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

3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 162681299) has the molecular formula C82H70N8 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID162681299
Molecular FormulaC82H70N8
Molecular Weight1167.52 g/mol
Exact Mass1166.57
IUPAC Name3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2-c2cccc(C#N)c2)nc(-c2cc(-c3cccc(C#N)c3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n1
InChIInChI=1S/C82H70N8/c1-79(2,3)58-28-34-70-64(43-58)65-44-59(80(4,5)6)29-35-71(65)89(70)74-32-26-55(53-21-15-18-50(38-53)47-83)41-68(74)77-86-76(63-25-14-13-24-62(63)57-23-17-20-52(40-57)49-85)87-78(88-77)69-42-56(54-22-16-19-51(39-54)48-84)27-33-75(69)90-72-36-30-60(81(7,8)9)45-66(72)67-46-61(82(10,11)12)31-37-73(67)90/h13-46H,1-12H3
InChIKeyXUAHFEIPCJZQOD-UHFFFAOYSA-N
XLogP20.87
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.52
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile with MolForge

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Related Compounds

2-[2-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134056
3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035873
3-[4-[4-[2-(3-cyanophenyl)phenyl]-6-[3-(3,6-ditert-butylcarbazol-9-yl)-4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035530
3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035973
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-[4-[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035832
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712675
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495579
3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495671
3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134360

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (CID 162681299) is 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1nc(-c2ccccc2-c2cccc(C#N)c2)nc(-c2cc(-c3cccc(C#N)c3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n1.
What is the InChIKey of 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is XUAHFEIPCJZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N8/c1-79(2,3)58-28-34-70-64(43-58)65-44-59(80(4,5)6)29-35-71(65)89(70)74-32-26-55(53-21-15-18-50(38-53)47-83)41-68(74)77-86-76(63-25-14-13-24-62(63)57-23-17-20-52(40-57)49-85)87-78(88-77)69-42-56(54-22-16-19-51(39-54)48-84)27-33-75(69)90-72-36-30-60(81(7,8)9)45-66(72)67-46-61(82(10,11)12)31-37-73(67)90/h13-46H,1-12H3.
What are the key properties of 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1167.52 g/mol, XLogP of 20.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 162681299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).