bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)

C72H66B2CoN14 — CID 139048752

IUPACbis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)
SMILESCC#N.CC#N.[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C24H20B.2C10H10N6.2C2H3N.Co/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2-3;/h2*1-20H;2*1-10H;2*1H3;/q2*-1;;;;;+2
InChIKeyLKQUVRBZNHGQSY-UHFFFAOYSA-N
MW1207.97 g/mol
LogP8.84
Rot. Bonds14

About bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)

bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide) (PubChem CID 139048752) has the molecular formula C72H66B2CoN14 and a molecular weight of 1207.97 g/mol. Its IUPAC name is bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide).

Molecular Properties

Compound Namebis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)
PubChem CID139048752
Molecular FormulaC72H66B2CoN14
Molecular Weight1207.97 g/mol
Exact Mass1207.51
IUPAC Namebis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)
SMILESCC#N.CC#N.[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C24H20B.2C10H10N6.2C2H3N.Co/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2-3;/h2*1-20H;2*1-10H;2*1H3;/q2*-1;;;;;+2
InChIKeyLKQUVRBZNHGQSY-UHFFFAOYSA-N
XLogP8.84
TPSA154.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.97
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)?
The IUPAC name of bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide) (CID 139048752) is bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide).
What is the SMILES notation for bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)?
The canonical SMILES for bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide) is CC#N.CC#N.[Co+2].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1cnn(C(n2cccn2)n2cccn2)c1.c1cnn(C(n2cccn2)n2cccn2)c1.
What is the InChIKey of bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)?
The InChIKey is LKQUVRBZNHGQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.2C10H10N6.2C2H3N.Co/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;2*1-2-3;/h2*1-20H;2*1-10H;2*1H3;/q2*-1;;;;;+2.
What are the key properties of bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide)?
bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide) has a molecular weight of 1207.97 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);cobalt(2+);bis(1-[di(pyrazol-1-yl)methyl]pyrazole);bis(tetraphenylboranuide) is sourced from PubChem (CID 139048752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).