4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile

C42H26N4O2 — CID 162173644

About 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile

4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile (PubChem CID 162173644) has the molecular formula C42H26N4O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
• PubChem CID: 162173644
• Molecular Formula: C42H26N4O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.21
• IUPAC Name: 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c4cccc(-c5ccc(C#N)cc5C)c4n(-c4cccc5c4C(=O)N(c4ccccc4)C5=O)c23)c(C)c1
• InChI: InChI=1S/C42H26N4O2/c1-25-22-27(24-43)18-20-30(25)32-12-7-14-34-35-15-8-13-33(31-21-19-28(44-3)23-26(31)2)40(35)46(39(32)34)37-17-9-16-36-38(37)42(48)45(41(36)47)29-10-5-4-6-11-29/h4-23H,1-2H3
• InChIKey: HFCLWHPLJOYMIF-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 70.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile?

The IUPAC name of 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile (CID 162173644) is 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile?

The canonical SMILES for 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-c2cccc3c4cccc(-c5ccc(C#N)cc5C)c4n(-c4cccc5c4C(=O)N(c4ccccc4)C5=O)c23)c(C)c1.

What is the InChIKey of 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile?

The InChIKey is HFCLWHPLJOYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O2/c1-25-22-27(24-43)18-20-30(25)32-12-7-14-34-35-15-8-13-33(31-21-19-28(44-3)23-26(31)2)40(35)46(39(32)34)37-17-9-16-36-38(37)42(48)45(41(36)47)29-10-5-4-6-11-29/h4-23H,1-2H3.

What are the key properties of 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile?

4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile has a molecular weight of 618.70 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 162173644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).