benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)

C27H36N3OZr — CID 87494461

About benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)

benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+) (PubChem CID 87494461) has the molecular formula C27H36N3OZr and a molecular weight of 509.83 g/mol. Its IUPAC name is benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+).

Molecular Properties

• Compound Name: benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)
• PubChem CID: 87494461
• Molecular Formula: C27H36N3OZr
• Molecular Weight: 509.83 g/mol
• Exact Mass: 508.19
• IUPAC Name: benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)
• SMILES: CC1=C(C)C(C)C(c2ccccc2C[N-]C(=O)c2ccccc2)=C1C.C[N-]C.C[N-]C.[Zr+3]
• InChI: InChI=1S/C23H25NO.2C2H6N.Zr/c1-15-16(2)18(4)22(17(15)3)21-13-9-8-12-20(21)14-24-23(25)19-10-6-5-7-11-19;2*1-3-2;/h5-13,17H,14H2,1-4H3,(H,24,25);2*1-2H3;/q;2*-1;+3/p-1
• InChIKey: QWPHUHQWIWPJDP-UHFFFAOYSA-M
• XLogP: 7.40
• TPSA: 59.37 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)?

The IUPAC name of benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+) (CID 87494461) is benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+).

What is the SMILES notation for benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)?

The canonical SMILES for benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+) is CC1=C(C)C(C)C(c2ccccc2C[N-]C(=O)c2ccccc2)=C1C.C[N-]C.C[N-]C.[Zr+3].

What is the InChIKey of benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)?

The InChIKey is QWPHUHQWIWPJDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25NO.2C2H6N.Zr/c1-15-16(2)18(4)22(17(15)3)21-13-9-8-12-20(21)14-24-23(25)19-10-6-5-7-11-19;2*1-3-2;/h5-13,17H,14H2,1-4H3,(H,24,25);2*1-2H3;/q;2*-1;+3/p-1.

What are the key properties of benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+)?

benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+) has a molecular weight of 509.83 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl-[[2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)phenyl]methyl]azanide;bis(dimethylazanide);zirconium(3+) is sourced from PubChem (CID 87494461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).