2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium

C19H28N3Zr3-3 — CID 58690907

IUPAC2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium
SMILES[CH2-]C(C)C1=CC(C(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr]
InChIInChI=1S/C19H28N3.3Zr/c1-10(2)13-7-16(20-13)19(17-8-14(21-17)11(3)4)18-9-15(22-18)12(5)6;;;/h7,10-12,16-20H,1,3,5,8-9H2,2,4,6H3;;;/q-3;;;
InChIKeyPTIMFAZPRHCJCJ-UHFFFAOYSA-N
MW572.13 g/mol
LogP3.29
Rot. Bonds6

About 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium

2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium (PubChem CID 58690907) has the molecular formula C19H28N3Zr3-3 and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium.

Molecular Properties

Compound Name2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium
PubChem CID58690907
Molecular FormulaC19H28N3Zr3-3
Molecular Weight572.13 g/mol
Exact Mass567.94
IUPAC Name2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium
SMILES[CH2-]C(C)C1=CC(C(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr]
InChIInChI=1S/C19H28N3.3Zr/c1-10(2)13-7-16(20-13)19(17-8-14(21-17)11(3)4)18-9-15(22-18)12(5)6;;;/h7,10-12,16-20H,1,3,5,8-9H2,2,4,6H3;;;/q-3;;;
InChIKeyPTIMFAZPRHCJCJ-UHFFFAOYSA-N
XLogP3.29
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium with MolForge

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

Launch Full Analysis

Related Compounds

2-Propan-2-yl-4-[(4-propan-2-yl-1,2-dihydroazet-2-yl)-bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-2,3-dihydroazete;zirconium
CID 58690912
4-Ethyl-2-[(4-ethyl-1,2-dihydroazet-2-yl)-bis(4-ethyl-2,3-dihydroazet-2-yl)methyl]-2,3-dihydroazete
CID 58915532
2-[Bis(4-ethyl-2,3-dihydroazet-2-yl)methyl]-4-ethyl-1,2-dihydroazete
CID 59593610
[1-[4-(Ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium
CID 123249569
2-[Bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete
CID 58690908
2-Propan-2-yl-4-[(4-propan-2-yl-1,2-dihydroazet-2-yl)-bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-2,3-dihydroazete
CID 58690913

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium?
The IUPAC name of 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium (CID 58690907) is 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium.
What is the SMILES notation for 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium?
The canonical SMILES for 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium is [CH2-]C(C)C1=CC(C(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr].
What is the InChIKey of 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium?
The InChIKey is PTIMFAZPRHCJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3.3Zr/c1-10(2)13-7-16(20-13)19(17-8-14(21-17)11(3)4)18-9-15(22-18)12(5)6;;;/h7,10-12,16-20H,1,3,5,8-9H2,2,4,6H3;;;/q-3;;;.
What are the key properties of 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium?
2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium has a molecular weight of 572.13 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium is sourced from PubChem (CID 58690907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).