tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)

C88H92O16S4Ti — CID 173061360

IUPACtetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4]
InChIInChI=1S/4C18H18O2S.4C4H6O2.Ti/c4*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;4*1-3(2)4(5)6;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);4*1H2,2H3,(H,5,6);/q;;;;;;;;+4/p-4
InChIKeyXFEFKFQZVYDVJX-UHFFFAOYSA-J
MW1581.82 g/mol
LogP14.97
Rot. Bonds16

About tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)

tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+) (PubChem CID 173061360) has the molecular formula C88H92O16S4Ti and a molecular weight of 1581.82 g/mol. Its IUPAC name is tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+).

Molecular Properties

Compound Nametetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)
PubChem CID173061360
Molecular FormulaC88H92O16S4Ti
Molecular Weight1581.82 g/mol
Exact Mass1580.47
IUPAC Nametetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4]
InChIInChI=1S/4C18H18O2S.4C4H6O2.Ti/c4*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;4*1-3(2)4(5)6;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);4*1H2,2H3,(H,5,6);/q;;;;;;;;+4/p-4
InChIKeyXFEFKFQZVYDVJX-UHFFFAOYSA-J
XLogP14.97
TPSA309.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.82
LogP ≤ 514.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Naphthalene-2-thiol;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid;zirconium
CID 87661369
Bis[(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carbonyl)oxy]alumanyl 6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 144000452
Tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid);titanium
CID 145749831
Pentakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid);niobium
CID 145749833
Pentakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid);tantalum
CID 145749834
Hafnium;tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid)
CID 145749837
Tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylic acid);zirconium
CID 145749838
Naphthalene-2-thiolate;6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;bis(prop-2-enoate);zirconium(4+)
CID 157820374
Aluminum tris(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
CID 158006785
Hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
CID 159310755
6-Naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate;tris(prop-2-enoate);titanium(4+)
CID 159699213
Tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);zirconium(4+)
CID 160321518

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)?
The IUPAC name of tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+) (CID 173061360) is tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+).
What is the SMILES notation for tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)?
The canonical SMILES for tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Ti+4].
What is the InChIKey of tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)?
The InChIKey is XFEFKFQZVYDVJX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H18O2S.4C4H6O2.Ti/c4*19-18(20)16-8-11-7-15(16)17(9-11)21-14-6-5-12-3-1-2-4-13(12)10-14;4*1-3(2)4(5)6;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);4*1H2,2H3,(H,5,6);/q;;;;;;;;+4/p-4.
What are the key properties of tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+)?
tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+) has a molecular weight of 1581.82 g/mol, XLogP of 14.97, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylprop-2-enoic acid);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate);titanium(4+) is sourced from PubChem (CID 173061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).