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

C38H34CuN4O4 — CID 58672116

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

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

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole) (PubChem CID 58672116) 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)-3-methylbutyl]-1,3-benzoxazole).

Molecular Properties

Compound Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)
PubChem CID58672116
Molecular FormulaC38H34CuN4O4
Molecular Weight674.26 g/mol
Exact Mass673.19
IUPAC Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)
SMILESCC(C)C/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CC(C)C/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C19H17N2O2.Cu/c2*1-12(2)11-13(18-20-14-7-3-5-9-16(14)22-18)19-21-15-8-4-6-10-17(15)23-19;/h2*3-10,12H,11H2,1-2H3;/q2*-1;+2/b2*18-13+;
InChIKeyYIIQZDGOLHQNNP-GHNPEGHJSA-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

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Related Compounds

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
CID 58672156
copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole;2-[1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole
CID 58672178
copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole
CID 58672208
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole
CID 58672155
2-(2-methylpropoxy)-1,3-benzoxazole
CID 122485672
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)?
The IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole) (CID 58672116) is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole).
What is the SMILES notation for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)?
The canonical SMILES for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole) is CC(C)C/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CC(C)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)-3-methylbutyl]-1,3-benzoxazole)?
The InChIKey is YIIQZDGOLHQNNP-GHNPEGHJSA-N. The full InChI is InChI=1S/2C19H17N2O2.Cu/c2*1-12(2)11-13(18-20-14-7-3-5-9-16(14)22-18)19-21-15-8-4-6-10-17(15)23-19;/h2*3-10,12H,11H2,1-2H3;/q2*-1;+2/b2*18-13+;.
What are the key properties of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)?
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-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)-3-methylbutyl]-1,3-benzoxazole) is sourced from PubChem (CID 58672116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).