4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride

C23H24Cl2OZr — CID 173219805

IUPAC4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride
SMILESCC(CCCO)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C23H24O.2ClH.Zr/c1-23(15-6-16-24,21-13-11-17-7-2-4-9-19(17)21)22-14-12-18-8-3-5-10-20(18)22;;;/h2-5,7-14,19,22,24H,6,15-16H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyZUASTUMGIOIOKD-UHFFFAOYSA-L
MW478.57 g/mol
LogP-0.81
Rot. Bonds5

About 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride

4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride (PubChem CID 173219805) has the molecular formula C23H24Cl2OZr and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride.

Molecular Properties

Compound Name4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride
PubChem CID173219805
Molecular FormulaC23H24Cl2OZr
Molecular Weight478.57 g/mol
Exact Mass476.03
IUPAC Name4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride
SMILESCC(CCCO)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C23H24O.2ClH.Zr/c1-23(15-6-16-24,21-13-11-17-7-2-4-9-19(17)21)22-14-12-18-8-3-5-10-20(18)22;;;/h2-5,7-14,19,22,24H,6,15-16H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyZUASTUMGIOIOKD-UHFFFAOYSA-L
XLogP-0.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride?
The IUPAC name of 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride (CID 173219805) is 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride.
What is the SMILES notation for 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride?
The canonical SMILES for 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride is CC(CCCO)(C1=CC=C2C=CC=CC21)C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride?
The InChIKey is ZUASTUMGIOIOKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24O.2ClH.Zr/c1-23(15-6-16-24,21-13-11-17-7-2-4-9-19(17)21)22-14-12-18-8-3-5-10-20(18)22;;;/h2-5,7-14,19,22,24H,6,15-16H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride?
4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride has a molecular weight of 478.57 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride is sourced from PubChem (CID 173219805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).