4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile

C26H18N2O2 — CID 6617626

IUPAC4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccc(C#N)cc3)C(=O)C12
InChIInChI=1S/C26H18N2O2/c1-26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(30)28(24(22)29)16-12-10-15(14-27)11-13-16/h2-13,21-23H,1H3
InChIKeyJRVRNBYUKIAXTL-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds1

About 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile

4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile (PubChem CID 6617626) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile
PubChem CID6617626
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccc(C#N)cc3)C(=O)C12
InChIInChI=1S/C26H18N2O2/c1-26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(30)28(24(22)29)16-12-10-15(14-27)11-13-16/h2-13,21-23H,1H3
InChIKeyJRVRNBYUKIAXTL-UHFFFAOYSA-N
XLogP4.13
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile?
The IUPAC name of 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile (CID 6617626) is 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile.
What is the SMILES notation for 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile?
The canonical SMILES for 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile is CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccc(C#N)cc3)C(=O)C12.
What is the InChIKey of 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile?
The InChIKey is JRVRNBYUKIAXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c1-26-19-8-4-2-6-17(19)21(18-7-3-5-9-20(18)26)22-23(26)25(30)28(24(22)29)16-12-10-15(14-27)11-13-16/h2-13,21-23H,1H3.
What are the key properties of 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile?
4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile has a molecular weight of 390.44 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzonitrile is sourced from PubChem (CID 6617626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).