1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride

C21H26Cl2Zr — CID 162260623

IUPAC1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride
SMILESCCCCCc1ccc(C)c2c1C(CC1C=CC=C1)C=C2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C21H26.2ClH.Zr/c1-3-4-5-10-18-12-11-16(2)20-14-13-19(21(18)20)15-17-8-6-7-9-17;;;/h6-9,11-14,17,19H,3-5,10,15H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyVBCKBNXJMALVMD-UHFFFAOYSA-L
MW440.57 g/mol
LogP-0.02
Rot. Bonds6

About 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride

1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride (PubChem CID 162260623) has the molecular formula C21H26Cl2Zr and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride.

Molecular Properties

Compound Name1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride
PubChem CID162260623
Molecular FormulaC21H26Cl2Zr
Molecular Weight440.57 g/mol
Exact Mass438.05
IUPAC Name1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride
SMILESCCCCCc1ccc(C)c2c1C(CC1C=CC=C1)C=C2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C21H26.2ClH.Zr/c1-3-4-5-10-18-12-11-16(2)20-14-13-19(21(18)20)15-17-8-6-7-9-17;;;/h6-9,11-14,17,19H,3-5,10,15H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyVBCKBNXJMALVMD-UHFFFAOYSA-L
XLogP-0.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride with MolForge

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Related Compounds

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1,2,3,4-tetrabutylbenzene
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CID 143666243
3-methyl-4-octylphenol
CID 67863636
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CID 54443410

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride?
The IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride (CID 162260623) is 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride.
What is the SMILES notation for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride?
The canonical SMILES for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride is CCCCCc1ccc(C)c2c1C(CC1C=CC=C1)C=C2.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride?
The InChIKey is VBCKBNXJMALVMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26.2ClH.Zr/c1-3-4-5-10-18-12-11-16(2)20-14-13-19(21(18)20)15-17-8-6-7-9-17;;;/h6-9,11-14,17,19H,3-5,10,15H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride?
1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride has a molecular weight of 440.57 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-2,4-dien-1-ylmethyl)-4-methyl-7-pentyl-1H-indene;zirconium(2+);dichloride is sourced from PubChem (CID 162260623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).