dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene

C24H21Cl2Zr- — CID 174390138

IUPACdichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene
SMILESCC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C24H21.2ClH.Zr/c1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;;;/h3-8,11-15H,9-10H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyWSEMNKOQMXPWKJ-UHFFFAOYSA-L
MW471.56 g/mol
LogP7.98
Rot. Bonds2

About dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene

dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene (PubChem CID 174390138) has the molecular formula C24H21Cl2Zr- and a molecular weight of 471.56 g/mol. Its IUPAC name is dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Namedichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene
PubChem CID174390138
Molecular FormulaC24H21Cl2Zr-
Molecular Weight471.56 g/mol
Exact Mass469.01
IUPAC Namedichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene
SMILESCC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl
InChIInChI=1S/C24H21.2ClH.Zr/c1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;;;/h3-8,11-15H,9-10H2,1-2H3;2*1H;/q-1;;;+2/p-2
InChIKeyWSEMNKOQMXPWKJ-UHFFFAOYSA-L
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.98
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;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene?
The IUPAC name of dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene (CID 174390138) is dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene.
What is the SMILES notation for dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene?
The canonical SMILES for dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene is CC(C)c1cc2c(-c3ccc4c5c(cccc35)CC4)cccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene?
The InChIKey is WSEMNKOQMXPWKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21.2ClH.Zr/c1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;;;/h3-8,11-15H,9-10H2,1-2H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene?
dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene has a molecular weight of 471.56 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;5-(2-propan-2-yl-1H-inden-1-id-4-yl)-1,2-dihydroacenaphthylene is sourced from PubChem (CID 174390138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).