bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))

C56H88O8Ti2 — CID 139164044

IUPACbis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C19H24O.6C3H7O.2Ti/c2*1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14;6*1-3(2)4;;/h2*6-13,20H,1-5H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2
InChIKeyGPJCFHLYFTYKEQ-UHFFFAOYSA-L
MW985.05 g/mol
LogP7.29
Rot. Bonds4

About bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))

bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)) (PubChem CID 139164044) has the molecular formula C56H88O8Ti2 and a molecular weight of 985.05 g/mol. Its IUPAC name is bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

Compound Namebis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
PubChem CID139164044
Molecular FormulaC56H88O8Ti2
Molecular Weight985.05 g/mol
Exact Mass984.54
IUPAC Namebis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C19H24O.6C3H7O.2Ti/c2*1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14;6*1-3(2)4;;/h2*6-13,20H,1-5H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2
InChIKeyGPJCFHLYFTYKEQ-UHFFFAOYSA-L
XLogP7.29
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.05
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))?
The IUPAC name of bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)) (CID 139164044) is bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)).
What is the SMILES notation for bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))?
The canonical SMILES for bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)) is CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].[Ti+4].
What is the InChIKey of bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))?
The InChIKey is GPJCFHLYFTYKEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H24O.6C3H7O.2Ti/c2*1-18(2,3)16-13-15(11-12-17(16)20)19(4,5)14-9-7-6-8-10-14;6*1-3(2)4;;/h2*6-13,20H,1-5H3;6*3H,1-2H3;;/q;;6*-1;2*+4/p-2.
What are the key properties of bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))?
bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 985.05 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 139164044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).