1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C32H22Cl2N2O2 — CID 132956250

About 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 132956250) has the molecular formula C32H22Cl2N2O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 132956250
• Molecular Formula: C32H22Cl2N2O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.11
• IUPAC Name: 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: Cc1ccc(N2C(=O)C3C4c5ccccc5C(/C=N/c5cccc(Cl)c5Cl)(c5ccccc54)C3C2=O)cc1
• InChI: InChI=1S/C32H22Cl2N2O2/c1-18-13-15-19(16-14-18)36-30(37)27-26-20-7-2-4-9-22(20)32(28(27)31(36)38,23-10-5-3-8-21(23)26)17-35-25-12-6-11-24(33)29(25)34/h2-17,26-28H,1H3/b35-17+
• InChIKey: MORPOSCBMMYHNT-XJECJHNESA-N
• XLogP: 7.26
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 132956250) is 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)C3C4c5ccccc5C(/C=N/c5cccc(Cl)c5Cl)(c5ccccc54)C3C2=O)cc1.

What is the InChIKey of 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is MORPOSCBMMYHNT-XJECJHNESA-N. The full InChI is InChI=1S/C32H22Cl2N2O2/c1-18-13-15-19(16-14-18)36-30(37)27-26-20-7-2-4-9-22(20)32(28(27)31(36)38,23-10-5-3-8-21(23)26)17-35-25-12-6-11-24(33)29(25)34/h2-17,26-28H,1H3/b35-17+.

What are the key properties of 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 537.45 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 132956250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).