ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione

C24H18O2 — CID 145486097

IUPACethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione
SMILESCC.O=C1Cc2cc3c4cccc5c4c(cc3c3cccc1c23)CC5=O
InChIInChI=1S/C22H12O2.C2H6/c23-19-9-11-8-18-14-4-2-6-16-20(24)10-12(22(14)16)7-17(18)13-3-1-5-15(19)21(11)13;1-2/h1-8H,9-10H2;1-2H3
InChIKeyZUOCMLHOHLRBQV-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.65
Rot. Bonds

About ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione

ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione (PubChem CID 145486097) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione.

Molecular Properties

Compound Nameethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione
PubChem CID145486097
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Nameethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione
SMILESCC.O=C1Cc2cc3c4cccc5c4c(cc3c3cccc1c23)CC5=O
InChIInChI=1S/C22H12O2.C2H6/c23-19-9-11-8-18-14-4-2-6-16-20(24)10-12(22(14)16)7-17(18)13-3-1-5-15(19)21(11)13;1-2/h1-8H,9-10H2;1-2H3
InChIKeyZUOCMLHOHLRBQV-UHFFFAOYSA-N
XLogP5.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione with MolForge

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Related Compounds

9-ethenyl-7-methylidenepentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2(10),3,8,11,15,17-heptaene-6,14-dione
CID 145486098
5-phenyl-2H-acenaphthylen-1-one
CID 86088693
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
7-amino-6-fluoro-2H-acenaphthylen-1-one
CID 172762749
6-methoxyphenalene-1,3-dione
CID 22763709
ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 160763232
5-methylacenaphthylene-1,2-dione;6-methyl-2H-acenaphthylen-1-one;4-methyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
CID 158945821
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
19-nitropentacyclo[11.6.1.02,16.03,12.06,11]icosa-1(19),2(16),3(12),4,6,8,10,13(20),17-nonaen-15-one
CID 174272550
7-oxaheptacyclo[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
CID 21133094
5-triethylsilylphenalene-1,3-dione
CID 134843965

Frequently Asked Questions

What is the IUPAC name of ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione?
The IUPAC name of ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione (CID 145486097) is ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione.
What is the SMILES notation for ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione?
The canonical SMILES for ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione is CC.O=C1Cc2cc3c4cccc5c4c(cc3c3cccc1c23)CC5=O.
What is the InChIKey of ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione?
The InChIKey is ZUOCMLHOHLRBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O2.C2H6/c23-19-9-11-8-18-14-4-2-6-16-20(24)10-12(22(14)16)7-17(18)13-3-1-5-15(19)21(11)13;1-2/h1-8H,9-10H2;1-2H3.
What are the key properties of ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione?
ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione has a molecular weight of 338.41 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexacyclo[12.6.1.14,7.02,12.017,21.011,22]docosa-1(21),2(12),3,7,9,11(22),13,17,19-nonaene-6,16-dione is sourced from PubChem (CID 145486097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).