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

C82H70N8 — CID 169035873

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

3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035873) has the molecular formula C82H70N8 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 169035873
• Molecular Formula: C82H70N8
• Molecular Weight: 1167.52 g/mol
• Exact Mass: 1166.57
• IUPAC Name: 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2ccc(-c3cccc(C#N)c3)cc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n1
• InChI: InChI=1S/C82H70N8/c1-79(2,3)60-28-34-70-66(43-60)67-44-61(80(4,5)6)29-35-71(67)89(70)74-41-58(56-20-14-17-51(39-56)48-84)26-32-64(74)77-86-76(54-24-22-53(23-25-54)55-19-13-16-50(38-55)47-83)87-78(88-77)65-33-27-59(57-21-15-18-52(40-57)49-85)42-75(65)90-72-36-30-62(81(7,8)9)45-68(72)69-46-63(82(10,11)12)31-37-73(69)90/h13-46H,1-12H3
• InChIKey: MKFFVUFLPZKKOF-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.52
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 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) is 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2ccc(-c3cccc(C#N)c3)cc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n1.

What is the InChIKey of 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is MKFFVUFLPZKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N8/c1-79(2,3)60-28-34-70-66(43-60)67-44-61(80(4,5)6)29-35-71(67)89(70)74-41-58(56-20-14-17-51(39-56)48-84)26-32-64(74)77-86-76(54-24-22-53(23-25-54)55-19-13-16-50(38-55)47-83)87-78(88-77)65-33-27-59(57-21-15-18-52(40-57)49-85)42-75(65)90-72-36-30-62(81(7,8)9)45-68(72)69-46-63(82(10,11)12)31-37-73(69)90/h13-46H,1-12H3.

What are the key properties of 3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-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-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).