hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)

C72H68HfO8S4 — CID 159310755

IUPAChafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
SMILESO=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Hf+4]
InChIInChI=1S/4C18H18O2S.Hf/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;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;;+4/p-4
InChIKeyLCMWRQFPFWDPJB-UHFFFAOYSA-J
MW1368.09 g/mol
LogP12.38
Rot. Bonds12

About hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)

hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) (PubChem CID 159310755) has the molecular formula C72H68HfO8S4 and a molecular weight of 1368.09 g/mol. Its IUPAC name is hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate).

Molecular Properties

Compound Namehafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
PubChem CID159310755
Molecular FormulaC72H68HfO8S4
Molecular Weight1368.09 g/mol
Exact Mass1368.33
IUPAC Namehafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)
SMILESO=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Hf+4]
InChIInChI=1S/4C18H18O2S.Hf/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;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;;+4/p-4
InChIKeyLCMWRQFPFWDPJB-UHFFFAOYSA-J
XLogP12.38
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.09
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The IUPAC name of hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) (CID 159310755) is hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate).
What is the SMILES notation for hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The canonical SMILES for hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) is O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.O=C([O-])C1CC2CC(Sc3ccc4ccccc4c3)C1C2.[Hf+4].
What is the InChIKey of hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
The InChIKey is LCMWRQFPFWDPJB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H18O2S.Hf/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;/h4*1-6,10-11,15-17H,7-9H2,(H,19,20);/q;;;;+4/p-4.
What are the key properties of hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate)?
hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) has a molecular weight of 1368.09 g/mol, XLogP of 12.38, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);tetrakis(6-naphthalen-2-ylsulfanylbicyclo[2.2.1]heptane-2-carboxylate) is sourced from PubChem (CID 159310755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).