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

C50H28N6O2 — CID 159001392

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

3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile (PubChem CID 159001392) has the molecular formula C50H28N6O2 and a molecular weight of 744.81 g/mol. Its IUPAC name is 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile
• PubChem CID: 159001392
• Molecular Formula: C50H28N6O2
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.23
• IUPAC Name: 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile
• SMILES: [C-]#[N+]c1ccncc1-c1ccc2c(c1)c1cc(-c3cnccc3C#N)ccc1n2-c1cccc2c1C(=O)N(c1ccc(-c3ccccc3)cc1-c1ccccc1)C2=O
• InChI: InChI=1S/C50H28N6O2/c1-52-43-22-24-54-30-42(43)35-17-20-46-40(27-35)39-26-34(41-29-53-23-21-36(41)28-51)16-19-45(39)55(46)47-14-8-13-37-48(47)50(58)56(49(37)57)44-18-15-33(31-9-4-2-5-10-31)25-38(44)32-11-6-3-7-12-32/h2-27,29-30H
• InChIKey: YMOKLKMZFCHXRQ-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 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile?

The IUPAC name of 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile (CID 159001392) is 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile.

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

The canonical SMILES for 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile is [C-]#[N+]c1ccncc1-c1ccc2c(c1)c1cc(-c3cnccc3C#N)ccc1n2-c1cccc2c1C(=O)N(c1ccc(-c3ccccc3)cc1-c1ccccc1)C2=O.

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

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

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

3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-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 3-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]-6-(4-isocyano-3-pyridinyl)carbazol-3-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 159001392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).