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

C32H24N2O2 — CID 44665426

IUPAC1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(/C=N/Cc4ccccc4)(c4ccccc43)C2C(=O)N1c1ccccc1
InChIInChI=1S/C32H24N2O2/c35-30-28-27-23-15-7-9-17-25(23)32(26-18-10-8-16-24(26)27,20-33-19-21-11-3-1-4-12-21)29(28)31(36)34(30)22-13-5-2-6-14-22/h1-18,20,27-29H,19H2/b33-20+
InChIKeyQFPRWPITGMNGQQ-FMFFXOCNSA-N
MW468.56 g/mol
LogP5.51
Rot. Bonds4

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

1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 44665426) has the molecular formula C32H24N2O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(benzyliminomethyl)-17-phenyl-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 Name1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID44665426
Molecular FormulaC32H24N2O2
Molecular Weight468.56 g/mol
Exact Mass468.18
IUPAC Name1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(/C=N/Cc4ccccc4)(c4ccccc43)C2C(=O)N1c1ccccc1
InChIInChI=1S/C32H24N2O2/c35-30-28-27-23-15-7-9-17-25(23)32(26-18-10-8-16-24(26)27,20-33-19-21-11-3-1-4-12-21)29(28)31(36)34(30)22-13-5-2-6-14-22/h1-18,20,27-29H,19H2/b33-20+
InChIKeyQFPRWPITGMNGQQ-FMFFXOCNSA-N
XLogP5.51
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(benzyliminomethyl)-17-phenyl-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-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 44665426) is 1-(benzyliminomethyl)-17-phenyl-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-(benzyliminomethyl)-17-phenyl-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-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(/C=N/Cc4ccccc4)(c4ccccc43)C2C(=O)N1c1ccccc1.
What is the InChIKey of 1-(benzyliminomethyl)-17-phenyl-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 QFPRWPITGMNGQQ-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H24N2O2/c35-30-28-27-23-15-7-9-17-25(23)32(26-18-10-8-16-24(26)27,20-33-19-21-11-3-1-4-12-21)29(28)31(36)34(30)22-13-5-2-6-14-22/h1-18,20,27-29H,19H2/b33-20+.
What are the key properties of 1-(benzyliminomethyl)-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(benzyliminomethyl)-17-phenyl-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 468.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzyliminomethyl)-17-phenyl-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 44665426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).