2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

C80H46N8 — CID 155761279

About 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 155761279) has the molecular formula C80H46N8 and a molecular weight of 1119.30 g/mol. Its IUPAC name is 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 155761279
• Molecular Formula: C80H46N8
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.38
• IUPAC Name: 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3[N+]#[C-])ccc21
• InChI: InChI=1S/C80H46N8/c1-83-70-30-16-13-27-62(70)55-35-40-77-68(45-55)66-43-53(60-25-11-9-23-58(60)49-81)33-38-76(66)87(77)74-32-18-15-29-64(74)65-47-57(73-48-72(51-19-5-3-6-20-51)85-80(86-73)52-21-7-4-8-22-52)37-42-75(65)88-78-39-34-54(61-26-12-10-24-59(61)50-82)44-67(78)69-46-56(36-41-79(69)88)63-28-14-17-31-71(63)84-2/h3-48H
• InChIKey: LPIUOVCDPWLOPA-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 91.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.30
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 155761279) is 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccccc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3C#N)cc2c2cc(-c3ccccc3[N+]#[C-])ccc21.

What is the InChIKey of 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is LPIUOVCDPWLOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46N8/c1-83-70-30-16-13-27-62(70)55-35-40-77-68(45-55)66-43-53(60-25-11-9-23-58(60)49-81)33-38-76(66)87(77)74-32-18-15-29-64(74)65-47-57(73-48-72(51-19-5-3-6-20-51)85-80(86-73)52-21-7-4-8-22-52)37-42-75(65)88-78-39-34-54(61-26-12-10-24-59(61)50-82)44-67(78)69-46-56(36-41-79(69)88)63-28-14-17-31-71(63)84-2/h3-48H.

What are the key properties of 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile?

2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1119.30 g/mol, XLogP of 20.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155761279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).