(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium

C38H45N3O2Zr-4 — CID 153430758

About (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium

(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium (PubChem CID 153430758) has the molecular formula C38H45N3O2Zr-4 and a molecular weight of 667.02 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium
• PubChem CID: 153430758
• Molecular Formula: C38H45N3O2Zr-4
• Molecular Weight: 667.02 g/mol
• Exact Mass: 665.26
• IUPAC Name: (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium
• SMILES: Cc1cc(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Zr]
• InChI: InChI=1S/C24H35N3.2C7H5O.Zr/c1-15-13-16(2)23(17(3)14-15)26-11-9-25-10-12-27-24-21(7)19(5)18(4)20(6)22(24)8;2*8-6-7-4-2-1-3-5-7;/h13-14,25H,9-12H2,1-8H3;2*1-5H;/q-2;2*-1
• InChIKey: XXWSOCAEUUGPHF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 74.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium?

The IUPAC name of (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium (CID 153430758) is (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium.

What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium?

The canonical SMILES for (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium is Cc1cc(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Zr].

What is the InChIKey of (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium?

The InChIKey is XXWSOCAEUUGPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3.2C7H5O.Zr/c1-15-13-16(2)23(17(3)14-15)26-11-9-25-10-12-27-24-21(7)19(5)18(4)20(6)22(24)8;2*8-6-7-4-2-1-3-5-7;/h13-14,25H,9-12H2,1-8H3;2*1-5H;/q-2;2*-1;.

What are the key properties of (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium?

(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium has a molecular weight of 667.02 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethylamino]ethyl]azanide;phenylmethanone;zirconium is sourced from PubChem (CID 153430758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).