benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

C84H84B4Co2N20 — CID 139144027

About benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)

benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (PubChem CID 139144027) has the molecular formula C84H84B4Co2N20 and a molecular weight of 1534.85 g/mol. Its IUPAC name is benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• PubChem CID: 139144027
• Molecular Formula: C84H84B4Co2N20
• Molecular Weight: 1534.85 g/mol
• Exact Mass: 1534.62
• IUPAC Name: benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)
• SMILES: [Co+3].[Co+3].[H]N=c1ccc(C(C)(C)C)c[cH-]1.[H]N=c1ccc(C(C)(C)C)c[cH-]1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1
• InChI: InChI=1S/2C29H25B2N9.2C10H14N.C6H6.2Co/c2*1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;2*1-10(2,3)8-4-6-9(11)7-5-8;1-2-4-6-5-3-1;;/h2*1-25H;2*4-7,11H,1-3H3;1-6H;;/q2*-2;2*-1;;2*+3
• InChIKey: ZKWZZXZHOLCNIC-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 216.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.85
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The IUPAC name of benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) (CID 139144027) is benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide).

What is the SMILES notation for benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The canonical SMILES for benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is [Co+3].[Co+3].[H]N=c1ccc(C(C)(C)C)c[cH-]1.[H]N=c1ccc(C(C)(C)C)c[cH-]1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccc([B-](c2cccc([B-](c3ccccc3)(n3cccn3)n3cccn3)n2)(n2cccn2)n2cccn2)cc1.c1ccccc1.

What is the InChIKey of benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

The InChIKey is ZKWZZXZHOLCNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H25B2N9.2C10H14N.C6H6.2Co/c2*1-3-12-26(13-4-1)30(37-22-8-18-32-37,38-23-9-19-33-38)28-16-7-17-29(36-28)31(39-24-10-20-34-39,40-25-11-21-35-40)27-14-5-2-6-15-27;2*1-10(2,3)8-4-6-9(11)7-5-8;1-2-4-6-5-3-1;;/h2*1-25H;2*4-7,11H,1-3H3;1-6H;;/q2*-2;2*-1;;2*+3.

What are the key properties of benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide)?

benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) has a molecular weight of 1534.85 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(4-tert-butylcyclohexa-2,4-dien-1-imine);bis(cobalt(3+));bis(phenyl-[6-[phenyl-di(pyrazol-1-yl)boranuidyl]-2-pyridinyl]-di(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139144027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).