cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide

C35H53BCoN6O2 — CID 139106310

IUPACcobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)[O-])cc1.[Co+2]
InChIInChI=1S/C27H46BN6.C8H8O2.Co/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;1-6-2-4-7(5-3-6)8(9)10;/h13-21,28H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;+2/p-1
InChIKeyRSMSLOALNBJJQA-UHFFFAOYSA-M
MW659.59 g/mol
LogP7.03
Rot. Bonds10

About cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide

cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide (PubChem CID 139106310) has the molecular formula C35H53BCoN6O2 and a molecular weight of 659.59 g/mol. Its IUPAC name is cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Namecobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide
PubChem CID139106310
Molecular FormulaC35H53BCoN6O2
Molecular Weight659.59 g/mol
Exact Mass659.37
IUPAC Namecobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide
SMILESCC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)[O-])cc1.[Co+2]
InChIInChI=1S/C27H46BN6.C8H8O2.Co/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;1-6-2-4-7(5-3-6)8(9)10;/h13-21,28H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;+2/p-1
InChIKeyRSMSLOALNBJJQA-UHFFFAOYSA-M
XLogP7.03
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide?
The IUPAC name of cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide (CID 139106310) is cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide.
What is the SMILES notation for cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide?
The canonical SMILES for cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide is CC(C)c1cc(C(C)C)n([BH-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Cc1ccc(C(=O)[O-])cc1.[Co+2].
What is the InChIKey of cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide?
The InChIKey is RSMSLOALNBJJQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46BN6.C8H8O2.Co/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;1-6-2-4-7(5-3-6)8(9)10;/h13-21,28H,1-12H3;2-5H,1H3,(H,9,10);/q-1;;+2/p-1.
What are the key properties of cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide?
cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide has a molecular weight of 659.59 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);4-methylbenzoate;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139106310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).