1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene

C25H29Cl2Zr-3 — CID 87934376

IUPAC1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene
SMILESC[CH-]CCC1C=Cc2ccccc21.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C=Cc2ccccc21
InChIInChI=1S/C13H15.C10H9.C2H5.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;1-2;;;/h2,4-5,7-11H,3,6H2,1H3;2-8H,1H2;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyXRFXSOCYDQBMPI-UHFFFAOYSA-L
MW491.64 g/mol
LogP8.65
Rot. Bonds3

About 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene

1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene (PubChem CID 87934376) has the molecular formula C25H29Cl2Zr-3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene.

Molecular Properties

Compound Name1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene
PubChem CID87934376
Molecular FormulaC25H29Cl2Zr-3
Molecular Weight491.64 g/mol
Exact Mass489.07
IUPAC Name1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene
SMILESC[CH-]CCC1C=Cc2ccccc21.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C=Cc2ccccc21
InChIInChI=1S/C13H15.C10H9.C2H5.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;1-2;;;/h2,4-5,7-11H,3,6H2,1H3;2-8H,1H2;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyXRFXSOCYDQBMPI-UHFFFAOYSA-L
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene?
The IUPAC name of 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene (CID 87934376) is 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene.
What is the SMILES notation for 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene?
The canonical SMILES for 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene is C[CH-]CCC1C=Cc2ccccc21.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C=Cc2ccccc21.
What is the InChIKey of 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene?
The InChIKey is XRFXSOCYDQBMPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C10H9.C2H5.2ClH.Zr/c1-2-3-6-11-9-10-12-7-4-5-8-13(11)12;1-8-6-7-9-4-2-3-5-10(8)9;1-2;;;/h2,4-5,7-11H,3,6H2,1H3;2-8H,1H2;1H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene?
1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene has a molecular weight of 491.64 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1H-indene;dichlorozirconium;ethane;1-methanidyl-1H-indene is sourced from PubChem (CID 87934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).