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

C31H23N3O2 — CID 46193740

IUPAC17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)cc1
InChIInChI=1S/C31H23N3O2/c1-18-10-12-19(13-11-18)32-33-20-14-16-21(17-15-20)34-30(35)28-26-22-6-2-3-7-23(22)27(29(28)31(34)36)25-9-5-4-8-24(25)26/h2-17,26-29H,1H3/b33-32+
InChIKeyVKROFTSSNDRLLK-ULIFNZDWSA-N
MW469.54 g/mol
LogP6.81
Rot. Bonds3

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

17-[4-[(4-methylphenyl)diazenyl]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 46193740) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 17-[4-[(4-methylphenyl)diazenyl]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 Name17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID46193740
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccc(/N=N/c2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)cc1
InChIInChI=1S/C31H23N3O2/c1-18-10-12-19(13-11-18)32-33-20-14-16-21(17-15-20)34-30(35)28-26-22-6-2-3-7-23(22)27(29(28)31(34)36)25-9-5-4-8-24(25)26/h2-17,26-29H,1H3/b33-32+
InChIKeyVKROFTSSNDRLLK-ULIFNZDWSA-N
XLogP6.81
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.81
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-[(4-methylphenyl)diazenyl]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 17-[4-[(4-methylphenyl)diazenyl]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 17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 46193740) is 17-[4-[(4-methylphenyl)diazenyl]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 17-[4-[(4-methylphenyl)diazenyl]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 17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(/N=N/c2ccc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)cc2)cc1.
What is the InChIKey of 17-[4-[(4-methylphenyl)diazenyl]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 VKROFTSSNDRLLK-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H23N3O2/c1-18-10-12-19(13-11-18)32-33-20-14-16-21(17-15-20)34-30(35)28-26-22-6-2-3-7-23(22)27(29(28)31(34)36)25-9-5-4-8-24(25)26/h2-17,26-29H,1H3/b33-32+.
What are the key properties of 17-[4-[(4-methylphenyl)diazenyl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[4-[(4-methylphenyl)diazenyl]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 469.54 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-[(4-methylphenyl)diazenyl]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 46193740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).