2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium

C24H22Zr — CID 174563339

IUPAC2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium
SMILESCCCc1ccc(-c2cccc3c2C=C(c2ccccc2)C3)cc1.[Zr]
InChIInChI=1S/C24H22.Zr/c1-2-7-18-12-14-20(15-13-18)23-11-6-10-21-16-22(17-24(21)23)19-8-4-3-5-9-19;/h3-6,8-15,17H,2,7,16H2,1H3;
InChIKeyTZQWYYRTFKOQOL-UHFFFAOYSA-N
MW401.66 g/mol
LogP6.40
Rot. Bonds4

About 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium

2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium (PubChem CID 174563339) has the molecular formula C24H22Zr and a molecular weight of 401.66 g/mol. Its IUPAC name is 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium.

Molecular Properties

Compound Name2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium
PubChem CID174563339
Molecular FormulaC24H22Zr
Molecular Weight401.66 g/mol
Exact Mass400.08
IUPAC Name2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium
SMILESCCCc1ccc(-c2cccc3c2C=C(c2ccccc2)C3)cc1.[Zr]
InChIInChI=1S/C24H22.Zr/c1-2-7-18-12-14-20(15-13-18)23-11-6-10-21-16-22(17-24(21)23)19-8-4-3-5-9-19;/h3-6,8-15,17H,2,7,16H2,1H3;
InChIKeyTZQWYYRTFKOQOL-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium?
The IUPAC name of 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium (CID 174563339) is 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium.
What is the SMILES notation for 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium?
The canonical SMILES for 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium is CCCc1ccc(-c2cccc3c2C=C(c2ccccc2)C3)cc1.[Zr].
What is the InChIKey of 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium?
The InChIKey is TZQWYYRTFKOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22.Zr/c1-2-7-18-12-14-20(15-13-18)23-11-6-10-21-16-22(17-24(21)23)19-8-4-3-5-9-19;/h3-6,8-15,17H,2,7,16H2,1H3;.
What are the key properties of 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium?
2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium has a molecular weight of 401.66 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium is sourced from PubChem (CID 174563339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).