dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene

C13H16Cl2Zr — CID 174363313

IUPACdichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene
SMILESCCC1=Cc2c(C)ccc(C)c2C1.Cl[Zr]Cl
InChIInChI=1S/C13H16.2ClH.Zr/c1-4-11-7-12-9(2)5-6-10(3)13(12)8-11;;;/h5-7H,4,8H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyXKHCXNSINYVVOL-UHFFFAOYSA-L
MW334.40 g/mol
LogP5.03
Rot. Bonds1

About dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene

dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene (PubChem CID 174363313) has the molecular formula C13H16Cl2Zr and a molecular weight of 334.40 g/mol. Its IUPAC name is dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene.

Molecular Properties

Compound Namedichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene
PubChem CID174363313
Molecular FormulaC13H16Cl2Zr
Molecular Weight334.40 g/mol
Exact Mass331.97
IUPAC Namedichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene
SMILESCCC1=Cc2c(C)ccc(C)c2C1.Cl[Zr]Cl
InChIInChI=1S/C13H16.2ClH.Zr/c1-4-11-7-12-9(2)5-6-10(3)13(12)8-11;;;/h5-7H,4,8H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyXKHCXNSINYVVOL-UHFFFAOYSA-L
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene?
The IUPAC name of dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene (CID 174363313) is dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene.
What is the SMILES notation for dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene?
The canonical SMILES for dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene is CCC1=Cc2c(C)ccc(C)c2C1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene?
The InChIKey is XKHCXNSINYVVOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16.2ClH.Zr/c1-4-11-7-12-9(2)5-6-10(3)13(12)8-11;;;/h5-7H,4,8H2,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene?
dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene has a molecular weight of 334.40 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;2-ethyl-4,7-dimethyl-1H-indene is sourced from PubChem (CID 174363313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).