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

C82H70N8 — CID 169035918

IUPAC3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)n3)cc2)c1
InChIInChI=1S/C82H70N8/c1-79(2,3)61-27-31-72-68(44-61)69-45-62(80(4,5)6)28-32-73(69)89(72)66-40-57(54-19-14-17-50(35-54)48-83)37-59(42-66)77-86-76(53-25-23-52(24-26-53)56-21-16-22-65(39-56)85-13)87-78(88-77)60-38-58(55-20-15-18-51(36-55)49-84)41-67(43-60)90-74-33-29-63(81(7,8)9)46-70(74)71-47-64(82(10,11)12)30-34-75(71)90/h14-47H,1-12H3
InChIKeyALYOABWCFNTLNV-UHFFFAOYSA-N
MW1167.52 g/mol
LogP21.55
Rot. Bonds8

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

3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 169035918) has the molecular formula C82H70N8 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID169035918
Molecular FormulaC82H70N8
Molecular Weight1167.52 g/mol
Exact Mass1166.57
IUPAC Name3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)n3)cc2)c1
InChIInChI=1S/C82H70N8/c1-79(2,3)61-27-31-72-68(44-61)69-45-62(80(4,5)6)28-32-73(69)89(72)66-40-57(54-19-14-17-50(35-54)48-83)37-59(42-66)77-86-76(53-25-23-52(24-26-53)56-21-16-22-65(39-56)85-13)87-78(88-77)60-38-58(55-20-15-18-51(36-55)49-84)41-67(43-60)90-74-33-29-63(81(7,8)9)46-70(74)71-47-64(82(10,11)12)30-34-75(71)90/h14-47H,1-12H3
InChIKeyALYOABWCFNTLNV-UHFFFAOYSA-N
XLogP21.55
TPSA100.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.52
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Related Compounds

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-[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-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
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
9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]phenyl]carbazole-3-carbonitrile
CID 170522027
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
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-6-(3-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 140871965
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969
3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)phenyl]benzonitrile;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 161408027
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162500537

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (CID 169035918) is 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)nc(-c4cc(-c5cccc(C#N)c5)cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)n3)cc2)c1.
What is the InChIKey of 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is ALYOABWCFNTLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N8/c1-79(2,3)61-27-31-72-68(44-61)69-45-62(80(4,5)6)28-32-73(69)89(72)66-40-57(54-19-14-17-50(35-54)48-83)37-59(42-66)77-86-76(53-25-23-52(24-26-53)56-21-16-22-65(39-56)85-13)87-78(88-77)60-38-58(55-20-15-18-51(36-55)49-84)41-67(43-60)90-74-33-29-63(81(7,8)9)46-70(74)71-47-64(82(10,11)12)30-34-75(71)90/h14-47H,1-12H3.
What are the key properties of 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1167.52 g/mol, XLogP of 21.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 169035918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).