CID 140690970

C43H26CuGeN5OS — CID 140690970

IUPAC—
SMILES[Cu].c1ccc([Ge](c2ccccc2)n2c3ccccc3c3sc4cc5c6ccccc6n(-c6coc7ccc(-c8ccccn8)nc67)c5nc4c32)cc1
InChIInChI=1S/C43H26GeN5OS.Cu/c1-3-13-27(14-4-1)44(28-15-5-2-6-16-28)49-35-21-10-8-18-30(35)42-41(49)40-38(51-42)25-31-29-17-7-9-20-34(29)48(43(31)47-40)36-26-50-37-23-22-33(46-39(36)37)32-19-11-12-24-45-32;/h1-26H;
InChIKeyWTRKZISGXTZZRQ-UHFFFAOYSA-N
MW796.94 g/mol
LogP9.36
Rot. Bonds5

About CID 140690970

CID 140690970 (PubChem CID 140690970) has the molecular formula C43H26CuGeN5OS and a molecular weight of 796.94 g/mol.

Molecular Properties

Compound NameCID 140690970
PubChem CID140690970
Molecular FormulaC43H26CuGeN5OS
Molecular Weight796.94 g/mol
Exact Mass797.04
IUPAC Name—
SMILES[Cu].c1ccc([Ge](c2ccccc2)n2c3ccccc3c3sc4cc5c6ccccc6n(-c6coc7ccc(-c8ccccn8)nc67)c5nc4c32)cc1
InChIInChI=1S/C43H26GeN5OS.Cu/c1-3-13-27(14-4-1)44(28-15-5-2-6-16-28)49-35-21-10-8-18-30(35)42-41(49)40-38(51-42)25-31-29-17-7-9-20-34(29)48(43(31)47-40)36-26-50-37-23-22-33(46-39(36)37)32-19-11-12-24-45-32;/h1-26H;
InChIKeyWTRKZISGXTZZRQ-UHFFFAOYSA-N
XLogP9.36
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 140690970?
The IUPAC name of CID 140690970 (CID 140690970) is not available.
What is the SMILES notation for CID 140690970?
The canonical SMILES for CID 140690970 is [Cu].c1ccc([Ge](c2ccccc2)n2c3ccccc3c3sc4cc5c6ccccc6n(-c6coc7ccc(-c8ccccn8)nc67)c5nc4c32)cc1.
What is the InChIKey of CID 140690970?
The InChIKey is WTRKZISGXTZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26GeN5OS.Cu/c1-3-13-27(14-4-1)44(28-15-5-2-6-16-28)49-35-21-10-8-18-30(35)42-41(49)40-38(51-42)25-31-29-17-7-9-20-34(29)48(43(31)47-40)36-26-50-37-23-22-33(46-39(36)37)32-19-11-12-24-45-32;/h1-26H;.
What are the key properties of CID 140690970?
CID 140690970 has a molecular weight of 796.94 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140690970 is sourced from PubChem (CID 140690970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).