tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)

C96H100O4Ti — CID 22395010

IUPACtetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
SMILESCC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.[Ti+4]
InChIInChI=1S/4C24H26O.Ti/c4*1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19;/h4*5-17,25H,1-4H3;/q;;;;+4/p-4
InChIKeyACZJRSFVSBIKQU-UHFFFAOYSA-J
MW1365.72 g/mol
LogP21.65
Rot. Bonds16

About tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)

tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+) (PubChem CID 22395010) has the molecular formula C96H100O4Ti and a molecular weight of 1365.72 g/mol. Its IUPAC name is tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
PubChem CID22395010
Molecular FormulaC96H100O4Ti
Molecular Weight1365.72 g/mol
Exact Mass1364.71
IUPAC Nametetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
SMILESCC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.[Ti+4]
InChIInChI=1S/4C24H26O.Ti/c4*1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19;/h4*5-17,25H,1-4H3;/q;;;;+4/p-4
InChIKeyACZJRSFVSBIKQU-UHFFFAOYSA-J
XLogP21.65
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.72
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)?
The IUPAC name of tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+) (CID 22395010) is tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+).
What is the SMILES notation for tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)?
The canonical SMILES for tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+) is CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(C)(C)c2ccccc2)c1.[Ti+4].
What is the InChIKey of tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)?
The InChIKey is ACZJRSFVSBIKQU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C24H26O.Ti/c4*1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19;/h4*5-17,25H,1-4H3;/q;;;;+4/p-4.
What are the key properties of tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)?
tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+) has a molecular weight of 1365.72 g/mol, XLogP of 21.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+) is sourced from PubChem (CID 22395010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).