MesTpCu(THF)

C40H47BCuN6O — CID 118855571

IUPAC—
SMILESC1CCOC1.Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+]
InChIInChI=1S/C36H39BN6.C4H8O.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;1-2-4-5-3-1;/h10-21H,1-9H3;1-4H2;/q-1;;+1
InChIKeyCUWQMWCMIISTQZ-UHFFFAOYSA-N
MW702.21 g/mol
LogP8.78
Rot. Bonds6

About MesTpCu(THF)

MesTpCu(THF) (PubChem CID 118855571) has the molecular formula C40H47BCuN6O and a molecular weight of 702.21 g/mol.

Molecular Properties

Compound NameMesTpCu(THF)
PubChem CID118855571
Molecular FormulaC40H47BCuN6O
Molecular Weight702.21 g/mol
Exact Mass701.32
IUPAC Name—
SMILESC1CCOC1.Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+]
InChIInChI=1S/C36H39BN6.C4H8O.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;1-2-4-5-3-1;/h10-21H,1-9H3;1-4H2;/q-1;;+1
InChIKeyCUWQMWCMIISTQZ-UHFFFAOYSA-N
XLogP8.78
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.21
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

MesTpTl
CID 11239694
CID 118855572
CID 118855572
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855579
CID 118855579
CID 129892862
CID 129892862
CID 129892863
CID 129892863
CID 129892869
CID 129892869
[Bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-kappaN^2^)(5-mesityl-3-methyl-1H-pyrazol-1-yl-kappaN^2^)hydroborato]thallium(I)
CID 139062350
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003

Frequently Asked Questions

What is the IUPAC name of MesTpCu(THF)?
The IUPAC name of MesTpCu(THF) (CID 118855571) is not available.
What is the SMILES notation for MesTpCu(THF)?
The canonical SMILES for MesTpCu(THF) is C1CCOC1.Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[Cu+].
What is the InChIKey of MesTpCu(THF)?
The InChIKey is CUWQMWCMIISTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN6.C4H8O.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;1-2-4-5-3-1;/h10-21H,1-9H3;1-4H2;/q-1;;+1.
What are the key properties of MesTpCu(THF)?
MesTpCu(THF) has a molecular weight of 702.21 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for MesTpCu(THF) is sourced from PubChem (CID 118855571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).