N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium

C26H41N3Zr — CID 175894662

IUPACN-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium
SMILESCc1c(C)c(C)c(NCCNCCNc2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[Zr]
InChIInChI=1S/C26H41N3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;/h27-29H,11-14H2,1-10H3;
InChIKeyOYMBMHZKHVXDPI-UHFFFAOYSA-N
MW486.86 g/mol
LogP5.88
Rot. Bonds8

About N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium

N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium (PubChem CID 175894662) has the molecular formula C26H41N3Zr and a molecular weight of 486.86 g/mol. Its IUPAC name is N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium.

Molecular Properties

Compound NameN-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium
PubChem CID175894662
Molecular FormulaC26H41N3Zr
Molecular Weight486.86 g/mol
Exact Mass485.23
IUPAC NameN-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium
SMILESCc1c(C)c(C)c(NCCNCCNc2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[Zr]
InChIInChI=1S/C26H41N3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;/h27-29H,11-14H2,1-10H3;
InChIKeyOYMBMHZKHVXDPI-UHFFFAOYSA-N
XLogP5.88
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium?
The IUPAC name of N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium (CID 175894662) is N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium.
What is the SMILES notation for N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium?
The canonical SMILES for N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium is Cc1c(C)c(C)c(NCCNCCNc2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[Zr].
What is the InChIKey of N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium?
The InChIKey is OYMBMHZKHVXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;/h27-29H,11-14H2,1-10H3;.
What are the key properties of N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium?
N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium has a molecular weight of 486.86 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,5,6-pentamethylanilino)ethyl]-N'-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;zirconium is sourced from PubChem (CID 175894662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).