3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride

C31H44Cl2OZr — CID 18622596

IUPAC3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride
SMILESCCC(CCO)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C31H44O.2ClH.Zr/c1-2-31(19-20-32,29-25-15-7-3-11-21(25)22-12-4-8-16-26(22)29)30-27-17-9-5-13-23(27)24-14-6-10-18-28(24)30;;;/h3,5,7,9,11,13,15,17,21-30,32H,2,4,6,8,10,12,14,16,18-20H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyDXCROKSLPQPLGT-UHFFFAOYSA-L
MW594.82 g/mol
LogP1.36
Rot. Bonds5

About 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride

3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride (PubChem CID 18622596) has the molecular formula C31H44Cl2OZr and a molecular weight of 594.82 g/mol. Its IUPAC name is 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride.

Molecular Properties

Compound Name3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride
PubChem CID18622596
Molecular FormulaC31H44Cl2OZr
Molecular Weight594.82 g/mol
Exact Mass592.18
IUPAC Name3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride
SMILESCCC(CCO)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C31H44O.2ClH.Zr/c1-2-31(19-20-32,29-25-15-7-3-11-21(25)22-12-4-8-16-26(22)29)30-27-17-9-5-13-23(27)24-14-6-10-18-28(24)30;;;/h3,5,7,9,11,13,15,17,21-30,32H,2,4,6,8,10,12,14,16,18-20H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyDXCROKSLPQPLGT-UHFFFAOYSA-L
XLogP1.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.82
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride?
The IUPAC name of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride (CID 18622596) is 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride.
What is the SMILES notation for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride?
The canonical SMILES for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride is CCC(CCO)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride?
The InChIKey is DXCROKSLPQPLGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H44O.2ClH.Zr/c1-2-31(19-20-32,29-25-15-7-3-11-21(25)22-12-4-8-16-26(22)29)30-27-17-9-5-13-23(27)24-14-6-10-18-28(24)30;;;/h3,5,7,9,11,13,15,17,21-30,32H,2,4,6,8,10,12,14,16,18-20H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride?
3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride has a molecular weight of 594.82 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentan-1-ol;zirconium(2+);dichloride is sourced from PubChem (CID 18622596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).