copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)

C38H34CuN4O4 — CID 58672151

IUPACcopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)
SMILESCCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C19H17N2O2.Cu/c2*1-3-12(2)17(18-20-13-8-4-6-10-15(13)22-18)19-21-14-9-5-7-11-16(14)23-19;/h2*4-12H,3H2,1-2H3;/q2*-1;+2/b2*18-17+;
InChIKeyJYNAOZMVOXGRMX-IVYOCVIQSA-N
MW674.26 g/mol
LogP11.28
Rot. Bonds6

About copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) (PubChem CID 58672151) has the molecular formula C38H34CuN4O4 and a molecular weight of 674.26 g/mol. Its IUPAC name is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole).

Molecular Properties

Compound Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)
PubChem CID58672151
Molecular FormulaC38H34CuN4O4
Molecular Weight674.26 g/mol
Exact Mass673.19
IUPAC Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)
SMILESCCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C19H17N2O2.Cu/c2*1-3-12(2)17(18-20-13-8-4-6-10-15(13)22-18)19-21-14-9-5-7-11-16(14)23-19;/h2*4-12H,3H2,1-2H3;/q2*-1;+2/b2*18-17+;
InChIKeyJYNAOZMVOXGRMX-IVYOCVIQSA-N
XLogP11.28
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.26
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)?
The IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) (CID 58672151) is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole).
What is the SMILES notation for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)?
The canonical SMILES for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) is CCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCC(C)/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2].
What is the InChIKey of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)?
The InChIKey is JYNAOZMVOXGRMX-IVYOCVIQSA-N. The full InChI is InChI=1S/2C19H17N2O2.Cu/c2*1-3-12(2)17(18-20-13-8-4-6-10-15(13)22-18)19-21-14-9-5-7-11-16(14)23-19;/h2*4-12H,3H2,1-2H3;/q2*-1;+2/b2*18-17+;.
What are the key properties of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)?
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) has a molecular weight of 674.26 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole) is sourced from PubChem (CID 58672151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).