2,4,6-tributylphenol;zirconium(2+);dichloride

C18H30Cl2OZr — CID 174692892

IUPAC2,4,6-tributylphenol;zirconium(2+);dichloride
SMILESCCCCc1cc(CCCC)c(O)c(CCCC)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C18H30O.2ClH.Zr/c1-4-7-10-15-13-16(11-8-5-2)18(19)17(14-15)12-9-6-3;;;/h13-14,19H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyDKBAZIPXXHNWKF-UHFFFAOYSA-L
MW424.57 g/mol
LogP-0.57
Rot. Bonds9

About 2,4,6-tributylphenol;zirconium(2+);dichloride

2,4,6-tributylphenol;zirconium(2+);dichloride (PubChem CID 174692892) has the molecular formula C18H30Cl2OZr and a molecular weight of 424.57 g/mol. Its IUPAC name is 2,4,6-tributylphenol;zirconium(2+);dichloride.

Molecular Properties

Compound Name2,4,6-tributylphenol;zirconium(2+);dichloride
PubChem CID174692892
Molecular FormulaC18H30Cl2OZr
Molecular Weight424.57 g/mol
Exact Mass422.07
IUPAC Name2,4,6-tributylphenol;zirconium(2+);dichloride
SMILESCCCCc1cc(CCCC)c(O)c(CCCC)c1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C18H30O.2ClH.Zr/c1-4-7-10-15-13-16(11-8-5-2)18(19)17(14-15)12-9-6-3;;;/h13-14,19H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyDKBAZIPXXHNWKF-UHFFFAOYSA-L
XLogP-0.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2,4,6-triheptylphenol
CID 139692303
2-(aminomethyl)-4,6-dibutylphenol
CID 167065415
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-4-ethyl-6-propylphenol
CID 66988794
2,6-diethyl-4-pentylphenol
CID 66879488
2-ethyl-6-pentyl-4-propylphenol
CID 66878892
2,4,6-tris[10-(didecylamino)decyl]phenol
CID 150630687
4-[2-amino-3-(3,5-dibutyl-4-hydroxyphenyl)propyl]-2,6-dibutylphenol
CID 67566752
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tributylphenol;zirconium(2+);dichloride?
The IUPAC name of 2,4,6-tributylphenol;zirconium(2+);dichloride (CID 174692892) is 2,4,6-tributylphenol;zirconium(2+);dichloride.
What is the SMILES notation for 2,4,6-tributylphenol;zirconium(2+);dichloride?
The canonical SMILES for 2,4,6-tributylphenol;zirconium(2+);dichloride is CCCCc1cc(CCCC)c(O)c(CCCC)c1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2,4,6-tributylphenol;zirconium(2+);dichloride?
The InChIKey is DKBAZIPXXHNWKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30O.2ClH.Zr/c1-4-7-10-15-13-16(11-8-5-2)18(19)17(14-15)12-9-6-3;;;/h13-14,19H,4-12H2,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2,4,6-tributylphenol;zirconium(2+);dichloride?
2,4,6-tributylphenol;zirconium(2+);dichloride has a molecular weight of 424.57 g/mol, XLogP of -0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tributylphenol;zirconium(2+);dichloride is sourced from PubChem (CID 174692892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).