acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate

C30H24CuN7O3S — CID 139128519

IUPACacetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate
SMILESCC#N.O=S(=O)([O-])C(n1ccc(-c2ccccc2)n1)(n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Cu+]
InChIInChI=1S/C28H22N6O3S.C2H3N.Cu/c35-38(36,37)28(32-19-16-25(29-32)22-10-4-1-5-11-22,33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-3;/h1-21H,(H,35,36,37);1H3;/q;;+1/p-1
InChIKeySUXOLLOIXGILKF-UHFFFAOYSA-M
MW626.18 g/mol
LogP5.01
Rot. Bonds7

About acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate

acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate (PubChem CID 139128519) has the molecular formula C30H24CuN7O3S and a molecular weight of 626.18 g/mol. Its IUPAC name is acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate.

Molecular Properties

Compound Nameacetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate
PubChem CID139128519
Molecular FormulaC30H24CuN7O3S
Molecular Weight626.18 g/mol
Exact Mass625.10
IUPAC Nameacetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate
SMILESCC#N.O=S(=O)([O-])C(n1ccc(-c2ccccc2)n1)(n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Cu+]
InChIInChI=1S/C28H22N6O3S.C2H3N.Cu/c35-38(36,37)28(32-19-16-25(29-32)22-10-4-1-5-11-22,33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-3;/h1-21H,(H,35,36,37);1H3;/q;;+1/p-1
InChIKeySUXOLLOIXGILKF-UHFFFAOYSA-M
XLogP5.01
TPSA134.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate?
The IUPAC name of acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate (CID 139128519) is acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate.
What is the SMILES notation for acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate?
The canonical SMILES for acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate is CC#N.O=S(=O)([O-])C(n1ccc(-c2ccccc2)n1)(n1ccc(-c2ccccc2)n1)n1ccc(-c2ccccc2)n1.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate?
The InChIKey is SUXOLLOIXGILKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22N6O3S.C2H3N.Cu/c35-38(36,37)28(32-19-16-25(29-32)22-10-4-1-5-11-22,33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24;1-2-3;/h1-21H,(H,35,36,37);1H3;/q;;+1/p-1.
What are the key properties of acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate?
acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate has a molecular weight of 626.18 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);tris(3-phenylpyrazol-1-yl)methanesulfonate is sourced from PubChem (CID 139128519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).