7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone

C22H12O4S2 — CID 18986998

IUPAC7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
SMILESCc1ccc2c(=O)c3sc4c(=O)c5cc(C)ccc5c(=O)c4sc3c(=O)c2c1
InChIInChI=1S/C22H12O4S2/c1-9-3-5-11-13(7-9)17(25)21-19(15(11)23)28-22-18(26)14-8-10(2)4-6-12(14)16(24)20(22)27-21/h3-8H,1-2H3
InChIKeyQRUYRSWXXHQBBI-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.92
Rot. Bonds

About 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone

7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone (PubChem CID 18986998) has the molecular formula C22H12O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone.

Molecular Properties

Compound Name7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
PubChem CID18986998
Molecular FormulaC22H12O4S2
Molecular Weight404.47 g/mol
Exact Mass404.02
IUPAC Name7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone
SMILESCc1ccc2c(=O)c3sc4c(=O)c5cc(C)ccc5c(=O)c4sc3c(=O)c2c1
InChIInChI=1S/C22H12O4S2/c1-9-3-5-11-13(7-9)17(25)21-19(15(11)23)28-22-18(26)14-8-10(2)4-6-12(14)16(24)20(22)27-21/h3-8H,1-2H3
InChIKeyQRUYRSWXXHQBBI-UHFFFAOYSA-N
XLogP3.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone?
The IUPAC name of 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone (CID 18986998) is 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone.
What is the SMILES notation for 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone?
The canonical SMILES for 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone is Cc1ccc2c(=O)c3sc4c(=O)c5cc(C)ccc5c(=O)c4sc3c(=O)c2c1.
What is the InChIKey of 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone?
The InChIKey is QRUYRSWXXHQBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O4S2/c1-9-3-5-11-13(7-9)17(25)21-19(15(11)23)28-22-18(26)14-8-10(2)4-6-12(14)16(24)20(22)27-21/h3-8H,1-2H3.
What are the key properties of 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone?
7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone has a molecular weight of 404.47 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dimethyl-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5(10),6,8,16(21),17,19-octaene-4,11,15,22-tetrone is sourced from PubChem (CID 18986998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).