4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

C50H28N6O2 — CID 158339135

About 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (PubChem CID 158339135) has the molecular formula C50H28N6O2 and a molecular weight of 744.81 g/mol. Its IUPAC name is 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
• PubChem CID: 158339135
• Molecular Formula: C50H28N6O2
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.23
• IUPAC Name: 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1cncc(-c2cccc3c4cccc(-c5cncc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c23)c1
• InChI: InChI=1S/C50H28N6O2/c1-51-36-24-34(27-53-29-36)39-16-9-18-41-42-19-10-17-40(35-25-37(52-2)30-54-28-35)48(42)55(47(39)41)44-21-11-20-43-46(44)50(58)56(49(43)57)45-26-33(31-12-5-3-6-13-31)22-23-38(45)32-14-7-4-8-15-32/h3-30H
• InChIKey: IQOKDYFHGMWTSJ-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 76.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (CID 158339135) is 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is [C-]#[N+]c1cncc(-c2cccc3c4cccc(-c5cncc([N+]#[C-])c5)c4n(-c4cccc5c4C(=O)N(c4cc(-c6ccccc6)ccc4-c4ccccc4)C5=O)c23)c1.

What is the InChIKey of 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

The InChIKey is IQOKDYFHGMWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O2/c1-51-36-24-34(27-53-29-36)39-16-9-18-41-42-19-10-17-40(35-25-37(52-2)30-54-28-35)48(42)55(47(39)41)44-21-11-20-43-46(44)50(58)56(49(43)57)45-26-33(31-12-5-3-6-13-31)22-23-38(45)32-14-7-4-8-15-32/h3-30H.

What are the key properties of 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?

4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 744.81 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,8-bis(5-isocyano-3-pyridinyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 158339135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).