4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium

C22H26Zr — CID 174563322

IUPAC4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium
SMILESCCC(C)c1ccc(-c2cccc3c2C=C(C(C)C)C3)cc1.[Zr]
InChIInChI=1S/C22H26.Zr/c1-5-16(4)17-9-11-18(12-10-17)21-8-6-7-19-13-20(15(2)3)14-22(19)21;/h6-12,14-16H,5,13H2,1-4H3;
InChIKeyMKEWDHUWSCYALO-UHFFFAOYSA-N
MW381.67 g/mol
LogP6.46
Rot. Bonds4

About 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium

4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium (PubChem CID 174563322) has the molecular formula C22H26Zr and a molecular weight of 381.67 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium
PubChem CID174563322
Molecular FormulaC22H26Zr
Molecular Weight381.67 g/mol
Exact Mass380.11
IUPAC Name4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium
SMILESCCC(C)c1ccc(-c2cccc3c2C=C(C(C)C)C3)cc1.[Zr]
InChIInChI=1S/C22H26.Zr/c1-5-16(4)17-9-11-18(12-10-17)21-8-6-7-19-13-20(15(2)3)14-22(19)21;/h6-12,14-16H,5,13H2,1-4H3;
InChIKeyMKEWDHUWSCYALO-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium?
The IUPAC name of 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium (CID 174563322) is 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium is CCC(C)c1ccc(-c2cccc3c2C=C(C(C)C)C3)cc1.[Zr].
What is the InChIKey of 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium?
The InChIKey is MKEWDHUWSCYALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26.Zr/c1-5-16(4)17-9-11-18(12-10-17)21-8-6-7-19-13-20(15(2)3)14-22(19)21;/h6-12,14-16H,5,13H2,1-4H3;.
What are the key properties of 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium?
4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium has a molecular weight of 381.67 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-2-propan-2-yl-1H-indene;zirconium is sourced from PubChem (CID 174563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).