5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

C73H42N8 — CID 140779506

About 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 140779506) has the molecular formula C73H42N8 and a molecular weight of 1031.19 g/mol. Its IUPAC name is 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 140779506
• Molecular Formula: C73H42N8
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.35
• IUPAC Name: 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)c(C#N)c1
• InChI: InChI=1S/C73H42N8/c1-75-53-29-35-69-61(40-53)62-41-54(76-2)30-36-70(62)81(69)57-33-38-72-64(43-57)63-42-56(80-67-19-11-9-17-59(67)60-18-10-12-20-68(60)80)32-37-71(63)79(72)55-31-34-58(52(39-55)45-74)48-25-21-46(22-26-48)47-23-27-50(28-24-47)66-44-65(49-13-5-3-6-14-49)77-73(78-66)51-15-7-4-8-16-51/h3-44H
• InChIKey: AFCLAJIQLQCGMX-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 73.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	19.08
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 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (CID 140779506) is 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)c(C#N)c1.

What is the InChIKey of 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The InChIKey is AFCLAJIQLQCGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H42N8/c1-75-53-29-35-69-61(40-53)62-41-54(76-2)30-36-70(62)81(69)57-33-38-72-64(43-57)63-42-56(80-67-19-11-9-17-59(67)60-18-10-12-20-68(60)80)32-37-71(63)79(72)55-31-34-58(52(39-55)45-74)48-25-21-46(22-26-48)47-23-27-50(28-24-47)66-44-65(49-13-5-3-6-14-49)77-73(78-66)51-15-7-4-8-16-51/h3-44H.

What are the key properties of 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 1031.19 g/mol, XLogP of 19.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 140779506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).