heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane

C28H20O4 — CID 159145552

About heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane

heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane (PubChem CID 159145552) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane.

Molecular Properties

• Compound Name: heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
• PubChem CID: 159145552
• Molecular Formula: C28H20O4
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.14
• IUPAC Name: heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
• SMILES: C.C.O=C1CC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)CC5=O
• InChI: InChI=1S/C26H12O4.2CH4/c27-19-9-20(28)16-7-3-13-14-4-8-18-22(30)10-21(29)17-6-2-12(24(14)26(17)18)11-1-5-15(19)25(16)23(11)13;;/h1-8H,9-10H2;2*1H4
• InChIKey: KIQDSFHNWJQIOY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane?

The IUPAC name of heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane (CID 159145552) is heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane.

What is the SMILES notation for heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane?

The canonical SMILES for heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane is C.C.O=C1CC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)CC5=O.

What is the InChIKey of heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane?

The InChIKey is KIQDSFHNWJQIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12O4.2CH4/c27-19-9-20(28)16-7-3-13-14-4-8-18-22(30)10-21(29)17-6-2-12(24(14)26(17)18)11-1-5-15(19)25(16)23(11)13;;/h1-8H,9-10H2;2*1H4.

What are the key properties of heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane?

heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane has a molecular weight of 420.46 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane is sourced from PubChem (CID 159145552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).