dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide

C27H27Cl2Zr- — CID 87865100

IUPACdichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C27H27.2ClH.Zr/c1-4-10-21-15-16-22-17-23(19(2)3)18-26(22)27(21)25-14-9-8-13-24(25)20-11-6-5-7-12-20;;;/h5-9,11-19H,4,10H2,1-3H3;2*1H;/q-1;;;+2/p-2
InChIKeyJHDSECKBRRKDRB-UHFFFAOYSA-L
MW513.64 g/mol
LogP9.35
Rot. Bonds5

About dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide

dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide (PubChem CID 87865100) has the molecular formula C27H27Cl2Zr- and a molecular weight of 513.64 g/mol. Its IUPAC name is dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide.

Molecular Properties

Compound Namedichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
PubChem CID87865100
Molecular FormulaC27H27Cl2Zr-
Molecular Weight513.64 g/mol
Exact Mass511.05
IUPAC Namedichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide
SMILESCCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl
InChIInChI=1S/C27H27.2ClH.Zr/c1-4-10-21-15-16-22-17-23(19(2)3)18-26(22)27(21)25-14-9-8-13-24(25)20-11-6-5-7-12-20;;;/h5-9,11-19H,4,10H2,1-3H3;2*1H;/q-1;;;+2/p-2
InChIKeyJHDSECKBRRKDRB-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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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide?
The IUPAC name of dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide (CID 87865100) is dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide.
What is the SMILES notation for dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide?
The canonical SMILES for dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide is CCCc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide?
The InChIKey is JHDSECKBRRKDRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27.2ClH.Zr/c1-4-10-21-15-16-22-17-23(19(2)3)18-26(22)27(21)25-14-9-8-13-24(25)20-11-6-5-7-12-20;;;/h5-9,11-19H,4,10H2,1-3H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide?
dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide 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 dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-5-propyl-1H-inden-1-ide is sourced from PubChem (CID 87865100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).