copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)

C38H30CuO10S2 — CID 22755736

IUPACcopper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)
SMILESCOc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.COc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.[Cu+2]
InChIInChI=1S/2C19H16O5S.Cu/c2*1-24-13-3-5-14-12(8-13)10-25-17-9-11(2-4-15(17)19(14)23)16(20)6-7-18(21)22;/h2*2-5,8-9H,6-7,10H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyKQTRALOCKOCTHI-UHFFFAOYSA-L
MW774.33 g/mol
LogP4.49
Rot. Bonds10

About copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)

copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate) (PubChem CID 22755736) has the molecular formula C38H30CuO10S2 and a molecular weight of 774.33 g/mol. Its IUPAC name is copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate).

Molecular Properties

Compound Namecopper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)
PubChem CID22755736
Molecular FormulaC38H30CuO10S2
Molecular Weight774.33 g/mol
Exact Mass773.06
IUPAC Namecopper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)
SMILESCOc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.COc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.[Cu+2]
InChIInChI=1S/2C19H16O5S.Cu/c2*1-24-13-3-5-14-12(8-13)10-25-17-9-11(2-4-15(17)19(14)23)16(20)6-7-18(21)22;/h2*2-5,8-9H,6-7,10H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyKQTRALOCKOCTHI-UHFFFAOYSA-L
XLogP4.49
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)?
The IUPAC name of copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate) (CID 22755736) is copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate).
What is the SMILES notation for copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)?
The canonical SMILES for copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate) is COc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.COc1ccc2c(c1)CSc1cc(C(=O)CCC(=O)[O-])ccc1C2=O.[Cu+2].
What is the InChIKey of copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)?
The InChIKey is KQTRALOCKOCTHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16O5S.Cu/c2*1-24-13-3-5-14-12(8-13)10-25-17-9-11(2-4-15(17)19(14)23)16(20)6-7-18(21)22;/h2*2-5,8-9H,6-7,10H2,1H3,(H,21,22);/q;;+2/p-2.
What are the key properties of copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate)?
copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate) has a molecular weight of 774.33 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate) is sourced from PubChem (CID 22755736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).