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

C80H44N10 — CID 154603020

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

4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 154603020) has the molecular formula C80H44N10 and a molecular weight of 1145.30 g/mol. Its IUPAC name is 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 154603020
• Molecular Formula: C80H44N10
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.38
• IUPAC Name: 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C80H44N10/c1-83-63-31-22-54(23-32-63)60-29-39-74-69(44-60)70-45-61(55-24-33-64(84-2)34-25-55)30-40-75(70)90(74)77-46-62(80-87-78(56-10-6-4-7-11-56)86-79(88-80)57-12-8-5-9-13-57)26-36-66(77)71-47-65(85-3)35-41-76(71)89-72-37-27-58(52-18-14-50(48-81)15-19-52)42-67(72)68-43-59(28-38-73(68)89)53-20-16-51(49-82)17-21-53/h4-47H
• InChIKey: JOWGZWQQKMFTON-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 109.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.30
LogP ≤ 5	20.80
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 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile (CID 154603020) is 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc([N+]#[C-])ccc2-n2c3ccc(-c4ccc(C#N)cc4)cc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

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

The InChIKey is JOWGZWQQKMFTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N10/c1-83-63-31-22-54(23-32-63)60-29-39-74-69(44-60)70-45-61(55-24-33-64(84-2)34-25-55)30-40-75(70)90(74)77-46-62(80-87-78(56-10-6-4-7-11-56)86-79(88-80)57-12-8-5-9-13-57)26-36-66(77)71-47-65(85-3)35-41-76(71)89-72-37-27-58(52-18-14-50(48-81)15-19-52)42-67(72)68-43-59(28-38-73(68)89)53-20-16-51(49-82)17-21-53/h4-47H.

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

4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1145.30 g/mol, XLogP of 20.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 154603020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).