iPr2TpCu(CNAr)

C36H55BCuN7+ — CID 118855578

IUPAC—
SMILESC#[N+]c1c(C)cccc1C.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.C9H10N.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;1-7-5-4-6-8(2)9(7)10-3;/h13-21H,1-12H3;3-6H,1-2H3;/q-1;2*+1
InChIKeyNUQOBEPOEUISKP-UHFFFAOYSA-N
MW660.24 g/mol
LogP9.84
Rot. Bonds9

About iPr2TpCu(CNAr)

iPr2TpCu(CNAr) (PubChem CID 118855578) has the molecular formula C36H55BCuN7+ and a molecular weight of 660.24 g/mol.

Molecular Properties

Compound NameiPr2TpCu(CNAr)
PubChem CID118855578
Molecular FormulaC36H55BCuN7+
Molecular Weight660.24 g/mol
Exact Mass659.39
IUPAC Name—
SMILESC#[N+]c1c(C)cccc1C.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.C9H10N.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;1-7-5-4-6-8(2)9(7)10-3;/h13-21H,1-12H3;3-6H,1-2H3;/q-1;2*+1
InChIKeyNUQOBEPOEUISKP-UHFFFAOYSA-N
XLogP9.84
TPSA57.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.24
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iPr2TpCu(CNAr) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MesTpCu(CNAr)
CID 118855575
CID 118855576
CID 118855576
CID 118855577
CID 118855577
CID 129892866
CID 129892866
[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
(C-benzyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylazanide;[2,6-di(propan-2-yl)phenyl]azanide;tris(3,5-dimethylpyrazol-1-yl)boranuide;yttrium(3+)
CID 139109401
Iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
CID 139124480
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050
Boranuide;iron(2+);tris(3,5-diphenylpyrazol-1-yl)boranuide
CID 139152181
Nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;azide
CID 168347880
Cobalt(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide;azide
CID 168347881
Jontt23
CID 139097402

Frequently Asked Questions

What is the IUPAC name of iPr2TpCu(CNAr)?
The IUPAC name of iPr2TpCu(CNAr) (CID 118855578) is not available.
What is the SMILES notation for iPr2TpCu(CNAr)?
The canonical SMILES for iPr2TpCu(CNAr) is C#[N+]c1c(C)cccc1C.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(CNAr)?
The InChIKey is NUQOBEPOEUISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C9H10N.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;1-7-5-4-6-8(2)9(7)10-3;/h13-21H,1-12H3;3-6H,1-2H3;/q-1;2*+1.
What are the key properties of iPr2TpCu(CNAr)?
iPr2TpCu(CNAr) has a molecular weight of 660.24 g/mol, XLogP of 9.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iPr2TpCu(CNAr) is sourced from PubChem (CID 118855578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).