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

C82H70N8 — CID 169035530

About 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

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 (PubChem CID 169035530) has the molecular formula C82H70N8 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169035530
• Molecular Formula: C82H70N8
• Molecular Weight: 1167.52 g/mol
• Exact Mass: 1166.57
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)nc(-c4ccccc4-c4cccc(C#N)c4)n3)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C82H70N8/c1-79(2,3)57-29-35-70-66(44-57)67-45-58(80(4,5)6)30-36-71(67)89(70)74-42-55(27-33-63(74)53-22-17-20-51(40-53)49-84)76-86-77(88-78(87-76)65-26-15-14-25-62(65)52-21-16-19-50(39-52)48-83)56-28-34-64(54-23-18-24-61(41-54)85-13)75(43-56)90-72-37-31-59(81(7,8)9)46-68(72)69-47-60(82(10,11)12)32-38-73(69)90/h14-47H,1-12H3
• InChIKey: SPHQSYKURNEIOG-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 100.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.52
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)nc(-c4ccccc4-c4cccc(C#N)c4)n3)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.

What is the InChIKey of 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?

The InChIKey is SPHQSYKURNEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N8/c1-79(2,3)57-29-35-70-66(44-57)67-45-58(80(4,5)6)30-36-71(67)89(70)74-42-55(27-33-63(74)53-22-17-20-51(40-53)49-84)76-86-77(88-78(87-76)65-26-15-14-25-62(65)52-21-16-19-50(39-52)48-83)56-28-34-64(54-23-18-24-61(41-54)85-13)75(43-56)90-72-37-31-59(81(7,8)9)46-68(72)69-47-60(82(10,11)12)32-38-73(69)90/h14-47H,1-12H3.

What are the key properties of 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?

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 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-[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 is sourced from PubChem (CID 169035530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).