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

C29H39Cl2Zr- — CID 87884178

IUPAC2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
SMILESCCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C29H39.2ClH.Zr/c1-9-11-12-20-15-22-14-13-21(10-2)27(26(22)16-20)23-17-24(28(3,4)5)19-25(18-23)29(6,7)8;;;/h13-19H,9-12H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyQPKKABWXIIHCCP-UHFFFAOYSA-L
MW549.76 g/mol
LogP10.10
Rot. Bonds5

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

2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 87884178) has the molecular formula C29H39Cl2Zr- and a molecular weight of 549.76 g/mol. Its IUPAC name is 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
PubChem CID87884178
Molecular FormulaC29H39Cl2Zr-
Molecular Weight549.76 g/mol
Exact Mass547.15
IUPAC Name2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium
SMILESCCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C29H39.2ClH.Zr/c1-9-11-12-20-15-22-14-13-21(10-2)27(26(22)16-20)23-17-24(28(3,4)5)19-25(18-23)29(6,7)8;;;/h13-19H,9-12H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyQPKKABWXIIHCCP-UHFFFAOYSA-L
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 510.10
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium (CID 87884178) is 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium is CCCCc1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is QPKKABWXIIHCCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H39.2ClH.Zr/c1-9-11-12-20-15-22-14-13-21(10-2)27(26(22)16-20)23-17-24(28(3,4)5)19-25(18-23)29(6,7)8;;;/h13-19H,9-12H2,1-8H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium?
2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 549.76 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3,5-ditert-butylphenyl)-5-ethyl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87884178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).