2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

C83H50N8 — CID 161320065

About 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 161320065) has the molecular formula C83H50N8 and a molecular weight of 1159.37 g/mol. Its IUPAC name is 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 161320065
• Molecular Formula: C83H50N8
• Molecular Weight: 1159.37 g/mol
• Exact Mass: 1158.42
• IUPAC Name: 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C83H50N8/c1-85-73-31-15-10-26-64(73)58-41-47-79-72(49-58)71-48-57(63-25-9-8-24-59(63)52-84)40-46-78(71)91(79)80-69(53-36-42-61(43-37-53)89-74-32-16-11-27-65(74)66-28-12-17-33-75(66)89)50-60(83-87-81(55-20-4-2-5-21-55)86-82(88-83)56-22-6-3-7-23-56)51-70(80)54-38-44-62(45-39-54)90-76-34-18-13-29-67(76)68-30-14-19-35-77(68)90/h2-51H
• InChIKey: PRPWKTQMDNFPEZ-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 81.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.37
LogP ≤ 5	21.25
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 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 161320065) is 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is PRPWKTQMDNFPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50N8/c1-85-73-31-15-10-26-64(73)58-41-47-79-72(49-58)71-48-57(63-25-9-8-24-59(63)52-84)40-46-78(71)91(79)80-69(53-36-42-61(43-37-53)89-74-32-16-11-27-65(74)66-28-12-17-33-75(66)89)50-60(83-87-81(55-20-4-2-5-21-55)86-82(88-83)56-22-6-3-7-23-56)51-70(80)54-38-44-62(45-39-54)90-76-34-18-13-29-67(76)68-30-14-19-35-77(68)90/h2-51H.

What are the key properties of 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1159.37 g/mol, XLogP of 21.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 161320065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).