nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide

C43H50N4NiO — CID 139115761

About nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide

nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide (PubChem CID 139115761) has the molecular formula C43H50N4NiO and a molecular weight of 697.59 g/mol. Its IUPAC name is nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide.

Molecular Properties

• Compound Name: nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide
• PubChem CID: 139115761
• Molecular Formula: C43H50N4NiO
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.33
• IUPAC Name: nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide
• SMILES: C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(C)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Ni+2].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C29H32N2.2C5H5N.C4H8O.Ni/c1-17-13-19(3)27(20(4)14-17)23-9-11-25(30-23)29(7,8)26-12-10-24(31-26)28-21(5)15-18(2)16-22(28)6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;/h9-16H,1-8H3;2*1-5H;1-4H2;/q-2;;;;+2
• InChIKey: BYIXEROEAFUMMF-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 63.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The IUPAC name of nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide (CID 139115761) is nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide.

What is the SMILES notation for nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The canonical SMILES for nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide is C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(C)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Ni+2].c1ccncc1.c1ccncc1.

What is the InChIKey of nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

The InChIKey is BYIXEROEAFUMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2.2C5H5N.C4H8O.Ni/c1-17-13-19(3)27(20(4)14-17)23-9-11-25(30-23)29(7,8)26-12-10-24(31-26)28-21(5)15-18(2)16-22(28)6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;/h9-16H,1-8H3;2*1-5H;1-4H2;/q-2;;;;+2.

What are the key properties of nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide?

nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide has a molecular weight of 697.59 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);oxolane;bis(pyridine);2-(2,4,6-trimethylphenyl)-5-[2-[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]propan-2-yl]pyrrol-1-ide is sourced from PubChem (CID 139115761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).