MesTpCu(CNAr)

C45H48BCuN7 — CID 118855575

IUPAC—
SMILESCc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[C-]#[N+]c1c(C)cccc1C.[Cu+]
InChIInChI=1S/C36H39BN6.C9H9N.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;1-7-5-4-6-8(2)9(7)10-3;/h10-21H,1-9H3;4-6H,1-2H3;/q-1;;+1
InChIKeyCYSIQVCVRMQAFB-UHFFFAOYSA-N
MW761.29 g/mol
LogP10.83
Rot. Bonds6

About MesTpCu(CNAr)

MesTpCu(CNAr) (PubChem CID 118855575) has the molecular formula C45H48BCuN7 and a molecular weight of 761.29 g/mol.

Molecular Properties

Compound NameMesTpCu(CNAr)
PubChem CID118855575
Molecular FormulaC45H48BCuN7
Molecular Weight761.29 g/mol
Exact Mass760.34
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.[C-]#[N+]c1c(C)cccc1C.[Cu+]
InChIInChI=1S/C36H39BN6.C9H9N.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;1-7-5-4-6-8(2)9(7)10-3;/h10-21H,1-9H3;4-6H,1-2H3;/q-1;;+1
InChIKeyCYSIQVCVRMQAFB-UHFFFAOYSA-N
XLogP10.83
TPSA57.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.29
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of MesTpCu(CNAr)?
The IUPAC name of MesTpCu(CNAr) (CID 118855575) is not available.
What is the SMILES notation for MesTpCu(CNAr)?
The canonical SMILES for MesTpCu(CNAr) is Cc1cc(C)c(-c2ccn([B-](n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.[C-]#[N+]c1c(C)cccc1C.[Cu+].
What is the InChIKey of MesTpCu(CNAr)?
The InChIKey is CYSIQVCVRMQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN6.C9H9N.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;1-7-5-4-6-8(2)9(7)10-3;/h10-21H,1-9H3;4-6H,1-2H3;/q-1;;+1.
What are the key properties of MesTpCu(CNAr)?
MesTpCu(CNAr) has a molecular weight of 761.29 g/mol, XLogP of 10.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for MesTpCu(CNAr) is sourced from PubChem (CID 118855575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).