5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile

C50H28N6O2 — CID 161354843

About 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile

5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile (PubChem CID 161354843) has the molecular formula C50H28N6O2 and a molecular weight of 744.81 g/mol. Its IUPAC name is 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile
• PubChem CID: 161354843
• Molecular Formula: C50H28N6O2
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.23
• IUPAC Name: 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2ccc3c(c2)c2cc(-c4cncc(C#N)c4)ccc2n3-c2cccc3c2C(=O)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)C3=O)c1
• InChI: InChI=1S/C50H28N6O2/c1-52-40-21-39(29-54-30-40)35-16-18-46-44(25-35)43-24-34(38-19-31(26-51)27-53-28-38)15-17-45(43)56(46)47-14-8-13-42-48(47)50(58)55(49(42)57)41-22-36(32-9-4-2-5-10-32)20-37(23-41)33-11-6-3-7-12-33/h2-25,27-30H
• InChIKey: IKHJBSWPFHBCJZ-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 96.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile (CID 161354843) is 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2ccc3c(c2)c2cc(-c4cncc(C#N)c4)ccc2n3-c2cccc3c2C(=O)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)C3=O)c1.

What is the InChIKey of 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile?

The InChIKey is IKHJBSWPFHBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O2/c1-52-40-21-39(29-54-30-40)35-16-18-46-44(25-35)43-24-34(38-19-31(26-51)27-53-28-38)15-17-45(43)56(46)47-14-8-13-42-48(47)50(58)55(49(42)57)41-22-36(32-9-4-2-5-10-32)20-37(23-41)33-11-6-3-7-12-33/h2-25,27-30H.

What are the key properties of 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile?

5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 744.81 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-(3,5-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(5-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161354843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).