hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione

C27H20O3 — CID 15701025

IUPAChexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione
SMILESO=C1C2=C(CC3Cc4cc5ccccc5cc4CC(C2)C3=O)C(=O)c2ccccc21
InChIInChI=1S/C27H20O3/c28-25-19-11-17-9-15-5-1-2-6-16(15)10-18(17)12-20(25)14-24-23(13-19)26(29)21-7-3-4-8-22(21)27(24)30/h1-10,19-20H,11-14H2
InChIKeyQHEPWXNPQUENGQ-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.91
Rot. Bonds

About hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione

hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione (PubChem CID 15701025) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione.

Molecular Properties

Compound Namehexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione
PubChem CID15701025
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Namehexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione
SMILESO=C1C2=C(CC3Cc4cc5ccccc5cc4CC(C2)C3=O)C(=O)c2ccccc21
InChIInChI=1S/C27H20O3/c28-25-19-11-17-9-15-5-1-2-6-16(15)10-18(17)12-20(25)14-24-23(13-19)26(29)21-7-3-4-8-22(21)27(24)30/h1-10,19-20H,11-14H2
InChIKeyQHEPWXNPQUENGQ-UHFFFAOYSA-N
XLogP4.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione?
The IUPAC name of hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione (CID 15701025) is hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione.
What is the SMILES notation for hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione?
The canonical SMILES for hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione is O=C1C2=C(CC3Cc4cc5ccccc5cc4CC(C2)C3=O)C(=O)c2ccccc21.
What is the InChIKey of hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione?
The InChIKey is QHEPWXNPQUENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O3/c28-25-19-11-17-9-15-5-1-2-6-16(15)10-18(17)12-20(25)14-24-23(13-19)26(29)21-7-3-4-8-22(21)27(24)30/h1-10,19-20H,11-14H2.
What are the key properties of hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione?
hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione has a molecular weight of 392.45 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3(12),5,7,9,16,18,20,22,24-nonaene-4,11,27-trione is sourced from PubChem (CID 15701025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).