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

C40H34CuN4O4 — CID 58672144

IUPACcopper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)
SMILES[Cu+2].c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2.c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2
InChIInChI=1S/2C20H17N2O2.Cu/c2*1-2-8-13(7-1)18(19-21-14-9-3-5-11-16(14)23-19)20-22-15-10-4-6-12-17(15)24-20;/h2*3-6,9-13H,1-2,7-8H2;/q2*-1;+2/b2*19-18+;
InChIKeyJCCOECHXTBPUBT-VFUQPONKSA-N
MW698.28 g/mol
LogP11.57
Rot. Bonds4

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

copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole) (PubChem CID 58672144) has the molecular formula C40H34CuN4O4 and a molecular weight of 698.28 g/mol. Its IUPAC name is copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole).

Molecular Properties

Compound Namecopper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)
PubChem CID58672144
Molecular FormulaC40H34CuN4O4
Molecular Weight698.28 g/mol
Exact Mass697.19
IUPAC Namecopper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)
SMILES[Cu+2].c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2.c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2
InChIInChI=1S/2C20H17N2O2.Cu/c2*1-2-8-13(7-1)18(19-21-14-9-3-5-11-16(14)23-19)20-22-15-10-4-6-12-17(15)24-20;/h2*3-6,9-13H,1-2,7-8H2;/q2*-1;+2/b2*19-18+;
InChIKeyJCCOECHXTBPUBT-VFUQPONKSA-N
XLogP11.57
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.28
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)?
The IUPAC name of copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole) (CID 58672144) is copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole).
What is the SMILES notation for copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)?
The canonical SMILES for copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole) is [Cu+2].c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2.c1ccc2c(c1)[N-]/C(=C(\c1nc3ccccc3o1)C1CCCC1)O2.
What is the InChIKey of copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)?
The InChIKey is JCCOECHXTBPUBT-VFUQPONKSA-N. The full InChI is InChI=1S/2C20H17N2O2.Cu/c2*1-2-8-13(7-1)18(19-21-14-9-3-5-11-16(14)23-19)20-22-15-10-4-6-12-17(15)24-20;/h2*3-6,9-13H,1-2,7-8H2;/q2*-1;+2/b2*19-18+;.
What are the key properties of copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)?
copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole) has a molecular weight of 698.28 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole) is sourced from PubChem (CID 58672144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).