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

C40H38CuN4O4 — CID 58672154

IUPACcopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)
SMILESCCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C20H19N2O2.Cu/c2*1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20;/h2*5-8,10-13H,2-4,9H2,1H3;/q2*-1;+2/b2*19-14+;
InChIKeyFYPHEACVYYUSIH-BFOTTZSISA-N
MW702.31 g/mol
LogP12.35
Rot. Bonds10

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

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole) (PubChem CID 58672154) has the molecular formula C40H38CuN4O4 and a molecular weight of 702.31 g/mol. Its IUPAC name is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole).

Molecular Properties

Compound Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)
PubChem CID58672154
Molecular FormulaC40H38CuN4O4
Molecular Weight702.31 g/mol
Exact Mass701.22
IUPAC Namecopper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)
SMILESCCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2]
InChIInChI=1S/2C20H19N2O2.Cu/c2*1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20;/h2*5-8,10-13H,2-4,9H2,1H3;/q2*-1;+2/b2*19-14+;
InChIKeyFYPHEACVYYUSIH-BFOTTZSISA-N
XLogP12.35
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.31
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
3,3'-Dihexyl-2,2'-oxacarbocyanine
CID 5702703
Fluorescent Brightener 135
CID 28419
Benzoxazole, 2,2'-o-phenylenebis-
CID 17122
5-Methyl-2-[4-[2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 102253
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76314762
2-phenyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 76318351
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76318352

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)?
The IUPAC name of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole) (CID 58672154) is copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole).
What is the SMILES notation for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)?
The canonical SMILES for copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole) is CCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.CCCCC/C(=C1/[N-]c2ccccc2O1)c1nc2ccccc2o1.[Cu+2].
What is the InChIKey of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)?
The InChIKey is FYPHEACVYYUSIH-BFOTTZSISA-N. The full InChI is InChI=1S/2C20H19N2O2.Cu/c2*1-2-3-4-9-14(19-21-15-10-5-7-12-17(15)23-19)20-22-16-11-6-8-13-18(16)24-20;/h2*5-8,10-13H,2-4,9H2,1H3;/q2*-1;+2/b2*19-14+;.
What are the key properties of copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)?
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole) has a molecular weight of 702.31 g/mol, XLogP of 12.35, 10 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)hexyl]-1,3-benzoxazole) is sourced from PubChem (CID 58672154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).