1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine

C20H24O2S2Se2 — CID 102239653

IUPAC1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine
SMILESCOc1ccc(C(C)C)c2c1[Se][Se]c1c(OC)ccc(C(C)C)c1SS2
InChIInChI=1S/C20H24O2S2Se2/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3
InChIKeyOVNLIIVOORTHKG-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.34
Rot. Bonds4

About 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine

1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine (PubChem CID 102239653) has the molecular formula C20H24O2S2Se2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine.

Molecular Properties

Compound Name1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine
PubChem CID102239653
Molecular FormulaC20H24O2S2Se2
Molecular Weight518.46 g/mol
Exact Mass519.95
IUPAC Name1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine
SMILESCOc1ccc(C(C)C)c2c1[Se][Se]c1c(OC)ccc(C(C)C)c1SS2
InChIInChI=1S/C20H24O2S2Se2/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3
InChIKeyOVNLIIVOORTHKG-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethoxy-1,10-di(propan-2-yl)benzo[c][1,2,5,6]benzotetrathiocine
CID 102239647
CID 23246120
CID 23246120
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine
CID 102239666
4,7-dimethoxy-1,2,3-benzotrithiole
CID 14939760
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
3-methoxy-4-propan-2-ylthiophene
CID 23588966
2-(hydroxymethyl)-6-methoxy-3-propan-2-ylphenol
CID 84666960
(2,3-dimethoxy-6-propan-2-ylphenyl)methanol
CID 84677822
1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
CID 174526673
4-(3-methoxy-4-propan-2-ylphenyl)pyridine
CID 177192747

Frequently Asked Questions

What is the IUPAC name of 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine?
The IUPAC name of 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine (CID 102239653) is 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine.
What is the SMILES notation for 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine?
The canonical SMILES for 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine is COc1ccc(C(C)C)c2c1[Se][Se]c1c(OC)ccc(C(C)C)c1SS2.
What is the InChIKey of 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine?
The InChIKey is OVNLIIVOORTHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S2Se2/c1-11(2)13-7-9-15(21-5)19-17(13)23-24-18-14(12(3)4)8-10-16(22-6)20(18)26-25-19/h7-12H,1-6H3.
What are the key properties of 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine?
1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine has a molecular weight of 518.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethoxy-4,7-di(propan-2-yl)benzo[c][1,2,5,6]benzodithiadiselenocine is sourced from PubChem (CID 102239653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).