3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium

C31H23Zr- — CID 173299838

IUPAC3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium
SMILESCc1c(-c2ccccc2)[cH-]c2cccc(C3C(c4ccccc4)=Cc4ccccc43)c12.[Zr]
InChIInChI=1S/C31H23.Zr/c1-21-28(22-11-4-2-5-12-22)20-25-16-10-18-27(30(21)25)31-26-17-9-8-15-24(26)19-29(31)23-13-6-3-7-14-23;/h2-20,31H,1H3;/q-1;
InChIKeyLURYRCKFCSSPTO-UHFFFAOYSA-N
MW486.75 g/mol
LogP8.22
Rot. Bonds3

About 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium

3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium (PubChem CID 173299838) has the molecular formula C31H23Zr- and a molecular weight of 486.75 g/mol. Its IUPAC name is 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium.

Molecular Properties

Compound Name3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium
PubChem CID173299838
Molecular FormulaC31H23Zr-
Molecular Weight486.75 g/mol
Exact Mass485.09
IUPAC Name3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium
SMILESCc1c(-c2ccccc2)[cH-]c2cccc(C3C(c4ccccc4)=Cc4ccccc43)c12.[Zr]
InChIInChI=1S/C31H23.Zr/c1-21-28(22-11-4-2-5-12-22)20-25-16-10-18-27(30(21)25)31-26-17-9-8-15-24(26)19-29(31)23-13-6-3-7-14-23;/h2-20,31H,1H3;/q-1;
InChIKeyLURYRCKFCSSPTO-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium?
The IUPAC name of 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium (CID 173299838) is 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium.
What is the SMILES notation for 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium?
The canonical SMILES for 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium is Cc1c(-c2ccccc2)[cH-]c2cccc(C3C(c4ccccc4)=Cc4ccccc43)c12.[Zr].
What is the InChIKey of 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium?
The InChIKey is LURYRCKFCSSPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23.Zr/c1-21-28(22-11-4-2-5-12-22)20-25-16-10-18-27(30(21)25)31-26-17-9-8-15-24(26)19-29(31)23-13-6-3-7-14-23;/h2-20,31H,1H3;/q-1;.
What are the key properties of 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium?
3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium has a molecular weight of 486.75 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium is sourced from PubChem (CID 173299838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).