2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium

C27H27Cl2Zr- — CID 87884117

IUPAC2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
SMILESCCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)CC)cc12.Cl[Zr]Cl
InChIInChI=1S/C27H27.2ClH.Zr/c1-4-19(3)23-17-22-15-16-25(21-12-7-6-8-13-21)27(26(22)18-23)24-14-10-9-11-20(24)5-2;;;/h6-19H,4-5H2,1-3H3;2*1H;/q-1;;;+2/p-2
InChIKeyPMQORQZCJCZGTR-UHFFFAOYSA-L
MW513.64 g/mol
LogP9.35
Rot. Bonds5

About 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium

2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium (PubChem CID 87884117) has the molecular formula C27H27Cl2Zr- and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
PubChem CID87884117
Molecular FormulaC27H27Cl2Zr-
Molecular Weight513.64 g/mol
Exact Mass511.05
IUPAC Name2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium
SMILESCCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)CC)cc12.Cl[Zr]Cl
InChIInChI=1S/C27H27.2ClH.Zr/c1-4-19(3)23-17-22-15-16-25(21-12-7-6-8-13-21)27(26(22)18-23)24-14-10-9-11-20(24)5-2;;;/h6-19H,4-5H2,1-3H3;2*1H;/q-1;;;+2/p-2
InChIKeyPMQORQZCJCZGTR-UHFFFAOYSA-L
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.35
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-ethylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide
CID 87883915
2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
CID 87884167
CID 173178343
CID 173178343
CID 173178428
CID 173178428
dichlorozirconium;4-(2-ethylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
CID 87883960
CID 87702888
CID 87702888
dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
CID 87865100
CID 173178211
CID 173178211
dichlorozirconium;4-(2-phenylphenyl)-2,5-di(propan-2-yl)-1H-inden-1-ide
CID 87865079
dichlorozirconium;4-(2-methylphenyl)-2-(2-methylpropyl)-5-phenyl-1H-inden-1-ide
CID 87883986
CID 87702745
CID 87702745
CID 173178313
CID 173178313

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium (CID 87884117) is 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium is CCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(C(C)CC)cc12.Cl[Zr]Cl.
What is the InChIKey of 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
The InChIKey is PMQORQZCJCZGTR-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27.2ClH.Zr/c1-4-19(3)23-17-22-15-16-25(21-12-7-6-8-13-21)27(26(22)18-23)24-14-10-9-11-20(24)5-2;;;/h6-19H,4-5H2,1-3H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium?
2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium has a molecular weight of 513.64 g/mol, XLogP of 9.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(2-ethylphenyl)-5-phenyl-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 87884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).