hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione

C26H16O2 — CID 11078904

IUPAChexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)c1ccc3c(ccc4ccccc43)c1CC2
InChIInChI=1S/C26H16O2/c27-25-21-7-3-4-8-22(21)26(28)24-20-13-11-17-16-6-2-1-5-15(16)9-10-18(17)19(20)12-14-23(24)25/h1-11,13H,12,14H2
InChIKeyJEVHYLJSJNOTJK-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.77
Rot. Bonds

About hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione

hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione (PubChem CID 11078904) has the molecular formula C26H16O2 and a molecular weight of 360.41 g/mol. Its IUPAC name is hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione.

Molecular Properties

Compound Namehexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione
PubChem CID11078904
Molecular FormulaC26H16O2
Molecular Weight360.41 g/mol
Exact Mass360.12
IUPAC Namehexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)c1ccc3c(ccc4ccccc43)c1CC2
InChIInChI=1S/C26H16O2/c27-25-21-7-3-4-8-22(21)26(28)24-20-13-11-17-16-6-2-1-5-15(16)9-10-18(17)19(20)12-14-23(24)25/h1-11,13H,12,14H2
InChIKeyJEVHYLJSJNOTJK-UHFFFAOYSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione with MolForge

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Related Compounds

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CID 22413
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CID 174248896
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CID 628034

Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione?
The IUPAC name of hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione (CID 11078904) is hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione.
What is the SMILES notation for hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione?
The canonical SMILES for hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione is O=C1C2=C(C(=O)c3ccccc31)c1ccc3c(ccc4ccccc43)c1CC2.
What is the InChIKey of hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione?
The InChIKey is JEVHYLJSJNOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O2/c27-25-21-7-3-4-8-22(21)26(28)24-20-13-11-17-16-6-2-1-5-15(16)9-10-18(17)19(20)12-14-23(24)25/h1-11,13H,12,14H2.
What are the key properties of hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione?
hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione has a molecular weight of 360.41 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione is sourced from PubChem (CID 11078904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).