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

C30H21N3O2 — CID 45124453

IUPAC17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H21N3O2/c34-29-27-25-21-10-4-5-11-22(21)26(24-13-7-6-12-23(24)25)28(27)30(35)33(29)20-16-14-19(15-17-20)32-31-18-8-2-1-3-9-18/h1-17,25-28H/b32-31+
InChIKeyDUJQGCYSRMFPCY-QNEJGDQOSA-N
MW455.52 g/mol
LogP6.50
Rot. Bonds3

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

17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 45124453) has the molecular formula C30H21N3O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 17-(4-phenyldiazenylphenyl)-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 Name17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID45124453
Molecular FormulaC30H21N3O2
Molecular Weight455.52 g/mol
Exact Mass455.16
IUPAC Name17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C30H21N3O2/c34-29-27-25-21-10-4-5-11-22(21)26(24-13-7-6-12-23(24)25)28(27)30(35)33(29)20-16-14-19(15-17-20)32-31-18-8-2-1-3-9-18/h1-17,25-28H/b32-31+
InChIKeyDUJQGCYSRMFPCY-QNEJGDQOSA-N
XLogP6.50
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(4-phenyldiazenylphenyl)-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 17-(4-phenyldiazenylphenyl)-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 17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 45124453) is 17-(4-phenyldiazenylphenyl)-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 17-(4-phenyldiazenylphenyl)-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 17-(4-phenyldiazenylphenyl)-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(c4ccccc43)C2C(=O)N1c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 17-(4-phenyldiazenylphenyl)-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 DUJQGCYSRMFPCY-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H21N3O2/c34-29-27-25-21-10-4-5-11-22(21)26(24-13-7-6-12-23(24)25)28(27)30(35)33(29)20-16-14-19(15-17-20)32-31-18-8-2-1-3-9-18/h1-17,25-28H/b32-31+.
What are the key properties of 17-(4-phenyldiazenylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(4-phenyldiazenylphenyl)-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 455.52 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-phenyldiazenylphenyl)-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 45124453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).