3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride

C23H26Cl2OZr — CID 173219761

IUPAC3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride
SMILESCCC(CCO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.Cl.Cl.[Zr]
InChIInChI=1S/C23H24O.2ClH.Zr/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22;;;/h3-14,21-22,24H,2,15-16H2,1H3;2*1H;
InChIKeyBEJOOUCJBHMURN-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.23
Rot. Bonds5

About 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride

3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride (PubChem CID 173219761) has the molecular formula C23H26Cl2OZr and a molecular weight of 480.59 g/mol. Its IUPAC name is 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride.

Molecular Properties

Compound Name3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride
PubChem CID173219761
Molecular FormulaC23H26Cl2OZr
Molecular Weight480.59 g/mol
Exact Mass478.04
IUPAC Name3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride
SMILESCCC(CCO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.Cl.Cl.[Zr]
InChIInChI=1S/C23H24O.2ClH.Zr/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22;;;/h3-14,21-22,24H,2,15-16H2,1H3;2*1H;
InChIKeyBEJOOUCJBHMURN-UHFFFAOYSA-N
XLogP6.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
ethanol;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
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4-cyclopenta-1,3-dien-1-yl-4-(1H-inden-1-yl)pentan-1-ol
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1-[2-(1H-inden-1-yl)hex-5-yn-2-yl]-1H-indene
CID 59397611
1-(2-hydroxy-1,2-dihydronaphthalen-1-yl)-1,2-dihydronaphthalen-2-ol
CID 71289286
2-(1H-inden-1-yl)ethanol
CID 23288751
3-benzyl-3-(1H-inden-1-yl)-4-phenylbutan-2-one
CID 141128786
5-(3-methylpentan-3-yl)-5H-benzo[7]annulen-7-ol
CID 163869120
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate
CID 151600853

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride?
The IUPAC name of 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride (CID 173219761) is 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride.
What is the SMILES notation for 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride?
The canonical SMILES for 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride is CCC(CCO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.Cl.Cl.[Zr].
What is the InChIKey of 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride?
The InChIKey is BEJOOUCJBHMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O.2ClH.Zr/c1-2-23(15-16-24,21-13-11-17-7-3-5-9-19(17)21)22-14-12-18-8-4-6-10-20(18)22;;;/h3-14,21-22,24H,2,15-16H2,1H3;2*1H;.
What are the key properties of 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride?
3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride has a molecular weight of 480.59 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride is sourced from PubChem (CID 173219761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).