MesTpCuIICl

C36H39BClCuN6 — CID 118855573

IUPAC—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cl-].[Cu+2]
InChIInChI=1S/C36H39BN6.ClH.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;;/h10-21H,1-9H3;1H;/q-1;;+2/p-1
InChIKeyGMGNOYYEYWFKOD-UHFFFAOYSA-M
MW665.56 g/mol
LogP4.98
Rot. Bonds6

About MesTpCuIICl

MesTpCuIICl (PubChem CID 118855573) has the molecular formula C36H39BClCuN6 and a molecular weight of 665.56 g/mol.

Molecular Properties

Compound NameMesTpCuIICl
PubChem CID118855573
Molecular FormulaC36H39BClCuN6
Molecular Weight665.56 g/mol
Exact Mass664.23
IUPAC Name—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cl-].[Cu+2]
InChIInChI=1S/C36H39BN6.ClH.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;;/h10-21H,1-9H3;1H;/q-1;;+2/p-1
InChIKeyGMGNOYYEYWFKOD-UHFFFAOYSA-M
XLogP4.98
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of MesTpCuIICl?
The IUPAC name of MesTpCuIICl (CID 118855573) is not available.
What is the SMILES notation for MesTpCuIICl?
The canonical SMILES for MesTpCuIICl is Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cl-].[Cu+2].
What is the InChIKey of MesTpCuIICl?
The InChIKey is GMGNOYYEYWFKOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H39BN6.ClH.Cu/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9;;/h10-21H,1-9H3;1H;/q-1;;+2/p-1.
What are the key properties of MesTpCuIICl?
MesTpCuIICl has a molecular weight of 665.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MesTpCuIICl is sourced from PubChem (CID 118855573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).