bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)

C63H58N6O2Zr — CID 139151226

About bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)

bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+) (PubChem CID 139151226) has the molecular formula C63H58N6O2Zr and a molecular weight of 1022.42 g/mol. Its IUPAC name is bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+).

Molecular Properties

• Compound Name: bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)
• PubChem CID: 139151226
• Molecular Formula: C63H58N6O2Zr
• Molecular Weight: 1022.42 g/mol
• Exact Mass: 1020.37
• IUPAC Name: bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)
• SMILES: COc1ccc2ccccc2c1-c1c(/N=C/c2ccc[n-]2)ccc2ccccc12.COc1ccc2ccccc2c1-c1c(/N=C/c2ccc[n-]2)ccc2ccccc12.C[N-]C.C[N-]C.Cc1ccccc1.[Zr+4]
• InChI: InChI=1S/2C26H19N2O.C7H8.2C2H6N.Zr/c2*1-29-24-15-13-19-8-3-5-11-22(19)26(24)25-21-10-4-2-7-18(21)12-14-23(25)28-17-20-9-6-16-27-20;1-7-5-3-2-4-6-7;2*1-3-2;/h2*2-17H,1H3;2-6H,1H3;2*1-2H3;/q2*-1;;2*-1;+4/b2*28-17+
• InChIKey: HXERQYILYCHXMV-GCKRNGFLSA-N
• XLogP: 15.98
• TPSA: 99.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.42
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)?

The IUPAC name of bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+) (CID 139151226) is bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+).

What is the SMILES notation for bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)?

The canonical SMILES for bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+) is COc1ccc2ccccc2c1-c1c(/N=C/c2ccc[n-]2)ccc2ccccc12.COc1ccc2ccccc2c1-c1c(/N=C/c2ccc[n-]2)ccc2ccccc12.C[N-]C.C[N-]C.Cc1ccccc1.[Zr+4].

What is the InChIKey of bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)?

The InChIKey is HXERQYILYCHXMV-GCKRNGFLSA-N. The full InChI is InChI=1S/2C26H19N2O.C7H8.2C2H6N.Zr/c2*1-29-24-15-13-19-8-3-5-11-22(19)26(24)25-21-10-4-2-7-18(21)12-14-23(25)28-17-20-9-6-16-27-20;1-7-5-3-2-4-6-7;2*1-3-2;/h2*2-17H,1H3;2-6H,1H3;2*1-2H3;/q2*-1;;2*-1;+4/b2*28-17+;;;;.

What are the key properties of bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+)?

bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+) has a molecular weight of 1022.42 g/mol, XLogP of 15.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dimethylazanide);bis(N-[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-1-pyrrol-1-id-2-ylmethanimine);toluene;zirconium(4+) is sourced from PubChem (CID 139151226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).