CID 140690774

C42H32CuN7O2Si — CID 140690774

IUPAC—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Cu]
InChIInChI=1S/C42H32N7O2Si.Cu/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;
InChIKeyCUXKOAQFWXLASC-UHFFFAOYSA-N
MW758.40 g/mol
LogP8.34
Rot. Bonds7

About CID 140690774

CID 140690774 (PubChem CID 140690774) has the molecular formula C42H32CuN7O2Si and a molecular weight of 758.40 g/mol.

Molecular Properties

Compound NameCID 140690774
PubChem CID140690774
Molecular FormulaC42H32CuN7O2Si
Molecular Weight758.40 g/mol
Exact Mass757.17
IUPAC Name—
SMILESCc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Cu]
InChIInChI=1S/C42H32N7O2Si.Cu/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;
InChIKeyCUXKOAQFWXLASC-UHFFFAOYSA-N
XLogP8.34
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.40
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140690774?
The IUPAC name of CID 140690774 (CID 140690774) is not available.
What is the SMILES notation for CID 140690774?
The canonical SMILES for CID 140690774 is Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)n1.[Cu].
What is the InChIKey of CID 140690774?
The InChIKey is CUXKOAQFWXLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N7O2Si.Cu/c1-27-25-28(2)48(45-27)36-26-50-40-38(36)44-42(51-40)47(29-15-7-4-8-16-29)41-43-37-35(46(41)3)24-23-33-32-21-13-14-22-34(32)49(39(33)37)52(30-17-9-5-10-18-30)31-19-11-6-12-20-31;/h4-26H,1-3H3;.
What are the key properties of CID 140690774?
CID 140690774 has a molecular weight of 758.40 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140690774 is sourced from PubChem (CID 140690774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).