4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile

C66H36N10 — CID 156679433

About 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile

4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 156679433) has the molecular formula C66H36N10 and a molecular weight of 969.08 g/mol. Its IUPAC name is 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 156679433
• Molecular Formula: C66H36N10
• Molecular Weight: 969.08 g/mol
• Exact Mass: 968.31
• IUPAC Name: 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C66H36N10/c1-69-48-25-28-49(47(34-48)39-68)44-23-29-60-55(35-44)51-17-9-11-19-58(51)75(60)62-37-46(66-73-64(42-13-5-3-6-14-42)72-65(74-66)43-15-7-4-8-16-43)22-27-53(62)54-31-32-71-40-63(54)76-59-20-12-10-18-52(59)56-36-45(24-30-61(56)76)50-26-21-41(38-67)33-57(50)70-2/h3-37,40H
• InChIKey: GWKYTFBJSIPBIM-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 117.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.08
LogP ≤ 5	16.31
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-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 156679433) is 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.

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

The InChIKey is GWKYTFBJSIPBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36N10/c1-69-48-25-28-49(47(34-48)39-68)44-23-29-60-55(35-44)51-17-9-11-19-58(51)75(60)62-37-46(66-73-64(42-13-5-3-6-14-42)72-65(74-66)43-15-7-4-8-16-43)22-27-53(62)54-31-32-71-40-63(54)76-59-20-12-10-18-52(59)56-36-45(24-30-61(56)76)50-26-21-41(38-67)33-57(50)70-2/h3-37,40H.

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

4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 969.08 g/mol, XLogP of 16.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-pyridinyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 156679433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).