1-methyl-3a-phenylindene;zirconium(2+);dichloride

C16H14Cl2Zr — CID 173279663

IUPAC1-methyl-3a-phenylindene;zirconium(2+);dichloride
SMILESCC1=C2C=CC=CC2(c2ccccc2)C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C16H14.2ClH.Zr/c1-13-10-12-16(11-6-5-9-15(13)16)14-7-3-2-4-8-14;;;/h2-12H,1H3;2*1H;/q;;;+2/p-2
InChIKeyKMISNYDYXQSKHB-UHFFFAOYSA-L
MW368.42 g/mol
LogP-2.06
Rot. Bonds1

About 1-methyl-3a-phenylindene;zirconium(2+);dichloride

1-methyl-3a-phenylindene;zirconium(2+);dichloride (PubChem CID 173279663) has the molecular formula C16H14Cl2Zr and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-methyl-3a-phenylindene;zirconium(2+);dichloride.

Molecular Properties

Compound Name1-methyl-3a-phenylindene;zirconium(2+);dichloride
PubChem CID173279663
Molecular FormulaC16H14Cl2Zr
Molecular Weight368.42 g/mol
Exact Mass365.95
IUPAC Name1-methyl-3a-phenylindene;zirconium(2+);dichloride
SMILESCC1=C2C=CC=CC2(c2ccccc2)C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C16H14.2ClH.Zr/c1-13-10-12-16(11-6-5-9-15(13)16)14-7-3-2-4-8-14;;;/h2-12H,1H3;2*1H;/q;;;+2/p-2
InChIKeyKMISNYDYXQSKHB-UHFFFAOYSA-L
XLogP-2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a-phenylindene;zirconium(2+);dichloride?
The IUPAC name of 1-methyl-3a-phenylindene;zirconium(2+);dichloride (CID 173279663) is 1-methyl-3a-phenylindene;zirconium(2+);dichloride.
What is the SMILES notation for 1-methyl-3a-phenylindene;zirconium(2+);dichloride?
The canonical SMILES for 1-methyl-3a-phenylindene;zirconium(2+);dichloride is CC1=C2C=CC=CC2(c2ccccc2)C=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 1-methyl-3a-phenylindene;zirconium(2+);dichloride?
The InChIKey is KMISNYDYXQSKHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14.2ClH.Zr/c1-13-10-12-16(11-6-5-9-15(13)16)14-7-3-2-4-8-14;;;/h2-12H,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-methyl-3a-phenylindene;zirconium(2+);dichloride?
1-methyl-3a-phenylindene;zirconium(2+);dichloride has a molecular weight of 368.42 g/mol, XLogP of -2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a-phenylindene;zirconium(2+);dichloride is sourced from PubChem (CID 173279663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).