3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium

C26H26Zr-4 — CID 18503420

IUPAC3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1
InChIInChI=1S/2C9H7.C8H12.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-5-7(3)8(4)6-2;/h2*1-7H;1-4H3;/q2*-1;-2;
InChIKeySMPXWGPUGCOKPB-UHFFFAOYSA-N
MW429.72 g/mol
LogP7.54
Rot. Bonds1

About 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium

3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium (PubChem CID 18503420) has the molecular formula C26H26Zr-4 and a molecular weight of 429.72 g/mol. Its IUPAC name is 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium.

Molecular Properties

Compound Name3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium
PubChem CID18503420
Molecular FormulaC26H26Zr-4
Molecular Weight429.72 g/mol
Exact Mass428.11
IUPAC Name3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium
SMILESC/[C-]=C(C)/C(C)=[C-]/C.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1
InChIInChI=1S/2C9H7.C8H12.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-5-7(3)8(4)6-2;/h2*1-7H;1-4H3;/q2*-1;-2;
InChIKeySMPXWGPUGCOKPB-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.72
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium?
The IUPAC name of 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium (CID 18503420) is 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium.
What is the SMILES notation for 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium?
The canonical SMILES for 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium is C/[C-]=C(C)/C(C)=[C-]/C.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1.
What is the InChIKey of 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium?
The InChIKey is SMPXWGPUGCOKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.C8H12.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-5-7(3)8(4)6-2;/h2*1-7H;1-4H3;/q2*-1;-2;.
What are the key properties of 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium?
3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium has a molecular weight of 429.72 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexa-2,4-diene;bis(5H-inden-5-ide);zirconium is sourced from PubChem (CID 18503420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).