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

C78H45N9 — CID 158031666

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

4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 158031666) has the molecular formula C78H45N9 and a molecular weight of 1108.28 g/mol. Its IUPAC name is 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 158031666
• Molecular Formula: C78H45N9
• Molecular Weight: 1108.28 g/mol
• Exact Mass: 1107.38
• IUPAC Name: 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(C#N)c1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C78H45N9/c1-81-67-43-49(47-79)42-56(48-80)74(67)54-36-41-73-66(44-54)63-26-12-17-31-72(63)87(73)75-64(50-32-37-57(38-33-50)85-68-27-13-8-22-59(68)60-23-9-14-28-69(60)85)45-55(78-83-76(52-18-4-2-5-19-52)82-77(84-78)53-20-6-3-7-21-53)46-65(75)51-34-39-58(40-35-51)86-70-29-15-10-24-61(70)62-25-11-16-30-71(62)86/h2-46H
• InChIKey: LWNZZEVUSRMBRR-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 105.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.28
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 158031666) is 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(C#N)c1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.

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

The InChIKey is LWNZZEVUSRMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45N9/c1-81-67-43-49(47-79)42-56(48-80)74(67)54-36-41-73-66(44-54)63-26-12-17-31-72(63)87(73)75-64(50-32-37-57(38-33-50)85-68-27-13-8-22-59(68)60-23-9-14-28-69(60)85)45-55(78-83-76(52-18-4-2-5-19-52)82-77(84-78)53-20-6-3-7-21-53)46-65(75)51-34-39-58(40-35-51)86-70-29-15-10-24-61(70)62-25-11-16-30-71(62)86/h2-46H.

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

4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 1108.28 g/mol, XLogP of 19.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 158031666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).