iPr2TpCu(NCMe)

C29H48BCuN7 — CID 118855580

IUPAC—
SMILESCC#N.CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+]
InChIInChI=1S/C27H45BN6.C2H3N.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2-3;/h13-21H,1-12H3;1H3;/q-1;;+1
InChIKeyZLAFRQRFQMVHKX-UHFFFAOYSA-N
MW569.11 g/mol
LogP7.47
Rot. Bonds9

About iPr2TpCu(NCMe)

iPr2TpCu(NCMe) (PubChem CID 118855580) has the molecular formula C29H48BCuN7 and a molecular weight of 569.11 g/mol.

Molecular Properties

Compound NameiPr2TpCu(NCMe)
PubChem CID118855580
Molecular FormulaC29H48BCuN7
Molecular Weight569.11 g/mol
Exact Mass568.34
IUPAC Name—
SMILESCC#N.CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+]
InChIInChI=1S/C27H45BN6.C2H3N.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2-3;/h13-21H,1-12H3;1H3;/q-1;;+1
InChIKeyZLAFRQRFQMVHKX-UHFFFAOYSA-N
XLogP7.47
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 iPr2TpCu(NCMe)?
The IUPAC name of iPr2TpCu(NCMe) (CID 118855580) is not available.
What is the SMILES notation for iPr2TpCu(NCMe)?
The canonical SMILES for iPr2TpCu(NCMe) is CC#N.CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.[Cu+].
What is the InChIKey of iPr2TpCu(NCMe)?
The InChIKey is ZLAFRQRFQMVHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C2H3N.Cu/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;1-2-3;/h13-21H,1-12H3;1H3;/q-1;;+1.
What are the key properties of iPr2TpCu(NCMe)?
iPr2TpCu(NCMe) has a molecular weight of 569.11 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iPr2TpCu(NCMe) is sourced from PubChem (CID 118855580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).