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

C25H36N4Zr4-4 — CID 58690912

IUPAC2-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
SMILES[CH2-]C(C)C1=CC(C(C2=NC(C([CH2-])C)C2)(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C25H36N4.4Zr/c1-13(2)17-9-21(26-17)25(22-10-18(27-22)14(3)4,23-11-19(28-23)15(5)6)24-12-20(29-24)16(7)8;;;;/h9,13-16,18,21,23-24,26H,1,3,5,7,10-12H2,2,4,6,8H3;;;;/q-4;;;;
InChIKeyBRGLGUHXOYCVSI-UHFFFAOYSA-N
MW757.49 g/mol
LogP4.34
Rot. Bonds8

About 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

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 (PubChem CID 58690912) has the molecular formula C25H36N4Zr4-4 and a molecular weight of 757.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58690912
Molecular FormulaC25H36N4Zr4-4
Molecular Weight757.49 g/mol
Exact Mass751.92
IUPAC Name2-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
SMILES[CH2-]C(C)C1=CC(C(C2=NC(C([CH2-])C)C2)(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr].[Zr]
InChIInChI=1S/C25H36N4.4Zr/c1-13(2)17-9-21(26-17)25(22-10-18(27-22)14(3)4,23-11-19(28-23)15(5)6)24-12-20(29-24)16(7)8;;;;/h9,13-16,18,21,23-24,26H,1,3,5,7,10-12H2,2,4,6,8H3;;;;/q-4;;;;
InChIKeyBRGLGUHXOYCVSI-UHFFFAOYSA-N
XLogP4.34
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[Bis(4-propan-2-yl-2,3-dihydroazet-2-yl)methyl]-4-propan-2-yl-1,2-dihydroazete;zirconium
CID 58690907
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
2,2-dimethylheptane;(E)-5,5-dimethylhex-3-en-2-amine;bis((E)-2,2-dimethylhex-3-ene);8,8-dimethylnonan-2-imine;(E)-4,4-dimethylpent-2-ene;(E)-4,4-dimethyl-N-prop-1-en-2-ylpent-2-en-1-amine;N,N,5,5-tetramethylhexan-1-amine;(E)-2,2,5,5-tetramethylhex-3-ene;bis(N,5,5-trimethylhexan-1-amine);2,8,8-trimethylnon-1-ene
CID 160195050
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-]C(C)C1=CC(C(C2=NC(C([CH2-])C)C2)(C2CC(C([CH2-])C)=N2)C2CC(C([CH2-])C)=N2)N1.[Zr].[Zr].[Zr].[Zr].
What is the InChIKey of 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?
The InChIKey is BRGLGUHXOYCVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4.4Zr/c1-13(2)17-9-21(26-17)25(22-10-18(27-22)14(3)4,23-11-19(28-23)15(5)6)24-12-20(29-24)16(7)8;;;;/h9,13-16,18,21,23-24,26H,1,3,5,7,10-12H2,2,4,6,8H3;;;;/q-4;;;;.
What are the key properties of 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?
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 has a molecular weight of 757.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58690912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).