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

C34H26CuN4O4 — CID 58672156

IUPACcopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
SMILESCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C17H13N2O2.Cu/c2*1-2-11(16-18-12-7-3-5-9-14(12)20-16)17-19-13-8-4-6-10-15(13)21-17;/h2*3-10H,2H2,1H3;/q2*-1;+2/b2*16-11+;
InChIKeyBUBQNEUOMCILBN-NMOKDUCBSA-N
MW618.15 g/mol
LogP10.01
Rot. Bonds4

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

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole) (PubChem CID 58672156) has the molecular formula C34H26CuN4O4 and a molecular weight of 618.15 g/mol. Its IUPAC name is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole).

Molecular Properties

Compound Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
PubChem CID58672156
Molecular FormulaC34H26CuN4O4
Molecular Weight618.15 g/mol
Exact Mass617.13
IUPAC Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
SMILESCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C17H13N2O2.Cu/c2*1-2-11(16-18-12-7-3-5-9-14(12)20-16)17-19-13-8-4-6-10-15(13)21-17;/h2*3-10H,2H2,1H3;/q2*-1;+2/b2*16-11+;
InChIKeyBUBQNEUOMCILBN-NMOKDUCBSA-N
XLogP10.01
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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 bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)
CID 58672116
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
2-[1-(3H-1,3-benzoxazol-2-ylidene)hexyl]-1,3-benzoxazole
CID 58672155
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
2-[(E)-oct-4-en-4-yl]-1,3-benzoxazole
CID 102043111
2-ethyl-1,3-benzoxazole
CID 23239
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1,3-benzoxazol-2-yl(trimethyl)silane
CID 12934592
2-[(E)-1,3-benzoxazol-3-id-2-ylidenemethyl]-1,3-benzoxazole;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 21030477

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)?
The IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole) (CID 58672156) is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole).
What is the SMILES notation for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)?
The canonical SMILES for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole) is CC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2].
What is the InChIKey of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)?
The InChIKey is BUBQNEUOMCILBN-NMOKDUCBSA-N. The full InChI is InChI=1S/2C17H13N2O2.Cu/c2*1-2-11(16-18-12-7-3-5-9-14(12)20-16)17-19-13-8-4-6-10-15(13)21-17;/h2*3-10H,2H2,1H3;/q2*-1;+2/b2*16-11+;.
What are the key properties of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)?
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole) has a molecular weight of 618.15 g/mol, XLogP of 10.01, 4 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)propyl]-1,3-benzoxazole) is sourced from PubChem (CID 58672156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).