6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C16H4Br2O2S2 — CID 58224325

IUPAC6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESO=c1c2cc3c(cc2c2sc(Br)cc12)c(=O)c1cc(Br)sc13
InChIInChI=1S/C16H4Br2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H
InChIKeyOKODXQLKNZMIIR-UHFFFAOYSA-N
MW452.15 g/mol
LogP5.54
Rot. Bonds

About 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224325) has the molecular formula C16H4Br2O2S2 and a molecular weight of 452.15 g/mol. Its IUPAC name is 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224325
Molecular FormulaC16H4Br2O2S2
Molecular Weight452.15 g/mol
Exact Mass449.80
IUPAC Name6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESO=c1c2cc3c(cc2c2sc(Br)cc12)c(=O)c1cc(Br)sc13
InChIInChI=1S/C16H4Br2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H
InChIKeyOKODXQLKNZMIIR-UHFFFAOYSA-N
XLogP5.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.15
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224325) is 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is O=c1c2cc3c(cc2c2sc(Br)cc12)c(=O)c1cc(Br)sc13.
What is the InChIKey of 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is OKODXQLKNZMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4Br2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H.
What are the key properties of 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 452.15 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).