copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide

C36H31BCl2CuN6O2 — CID 139162575

IUPACcopper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESCc1ccc([O-])c(C=O)c1.ClCCl.[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C8H8O2.CH2Cl2.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(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;1-6-2-3-8(10)7(4-6)5-9;2-1-3;/h1-21,28H;2-5,10H,1H3;1H2;/q-1;;;+2/p-1
InChIKeyHMEIZPALUMKBAB-UHFFFAOYSA-M
MW724.95 g/mol
LogP7.24
Rot. Bonds7

About copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide

copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide (PubChem CID 139162575) has the molecular formula C36H31BCl2CuN6O2 and a molecular weight of 724.95 g/mol. Its IUPAC name is copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namecopper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide
PubChem CID139162575
Molecular FormulaC36H31BCl2CuN6O2
Molecular Weight724.95 g/mol
Exact Mass723.13
IUPAC Namecopper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide
SMILESCc1ccc([O-])c(C=O)c1.ClCCl.[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H22BN6.C8H8O2.CH2Cl2.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(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;1-6-2-3-8(10)7(4-6)5-9;2-1-3;/h1-21,28H;2-5,10H,1H3;1H2;/q-1;;;+2/p-1
InChIKeyHMEIZPALUMKBAB-UHFFFAOYSA-M
XLogP7.24
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide (CID 139162575) is copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide is Cc1ccc([O-])c(C=O)c1.ClCCl.[Cu+2].c1ccc(-c2ccn([BH-](n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide?
The InChIKey is HMEIZPALUMKBAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22BN6.C8H8O2.CH2Cl2.Cu/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(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;1-6-2-3-8(10)7(4-6)5-9;2-1-3;/h1-21,28H;2-5,10H,1H3;1H2;/q-1;;;+2/p-1.
What are the key properties of copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide?
copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide has a molecular weight of 724.95 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;dichloromethane;2-formyl-4-methylphenolate;tris(3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139162575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).