4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium

C33H39Cl2Zr- — CID 87865080

IUPAC4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
SMILESCC(C)Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C33H39.2ClH.Zr/c1-22(2)16-23-17-25-14-15-29(24-12-10-9-11-13-24)31(30(25)18-23)26-19-27(32(3,4)5)21-28(20-26)33(6,7)8;;;/h9-15,17-22H,16H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyQQFMTIMCUPKVRT-UHFFFAOYSA-L
MW597.81 g/mol
LogP11.06
Rot. Bonds4

About 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium

4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 87865080) has the molecular formula C33H39Cl2Zr- and a molecular weight of 597.81 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
PubChem CID87865080
Molecular FormulaC33H39Cl2Zr-
Molecular Weight597.81 g/mol
Exact Mass595.15
IUPAC Name4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
SMILESCC(C)Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C33H39.2ClH.Zr/c1-22(2)16-23-17-25-14-15-29(24-12-10-9-11-13-24)31(30(25)18-23)26-19-27(32(3,4)5)21-28(20-26)33(6,7)8;;;/h9-15,17-22H,16H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyQQFMTIMCUPKVRT-UHFFFAOYSA-L
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dichlorozirconium;4-(2-methylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide
CID 87883986
dichlorozirconium;4-(2-ethylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide
CID 87883915
CID 173178220
CID 173178220
CID 87703124
CID 87703124
CID 173230196
CID 173230196
2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
CID 87884178
CID 87703697
CID 87703697
CID 87703488
CID 87703488
CID 87866732
CID 87866732
CID 173178358
CID 173178358
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173178860
CID 173178860

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium (CID 87865080) is 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium is CC(C)Cc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is QQFMTIMCUPKVRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H39.2ClH.Zr/c1-22(2)16-23-17-25-14-15-29(24-12-10-9-11-13-24)31(30(25)18-23)26-19-27(32(3,4)5)21-28(20-26)33(6,7)8;;;/h9-15,17-22H,16H2,1-8H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 597.81 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87865080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).