platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)

C98H152F12N4O20P8Pt4S4-4 — CID 139258336

IUPACplatinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
SMILESC(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.C(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CC(=O)O.O=C(O)CC(=O)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/2C20H12N2.8C6H15P.2C3H4O4.4CHF3O3S.4Pt/c2*1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;8*1-4-7(5-2)6-3;2*4-2(5)1-3(6)7;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1H2,(H,4,5)(H,6,7);4*(H,5,6,7);;;;/p-4
InChIKeyFPFWMRKQIBOXPD-UHFFFAOYSA-J
MW3090.65 g/mol
LogP26.06
Rot. Bonds28

About platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)

platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (PubChem CID 139258336) has the molecular formula C98H152F12N4O20P8Pt4S4-4 and a molecular weight of 3090.65 g/mol. Its IUPAC name is platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameplatinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
PubChem CID139258336
Molecular FormulaC98H152F12N4O20P8Pt4S4-4
Molecular Weight3090.65 g/mol
Exact Mass3088.62
IUPAC Nameplatinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
SMILESC(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.C(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CC(=O)O.O=C(O)CC(=O)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/2C20H12N2.8C6H15P.2C3H4O4.4CHF3O3S.4Pt/c2*1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;8*1-4-7(5-2)6-3;2*4-2(5)1-3(6)7;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1H2,(H,4,5)(H,6,7);4*(H,5,6,7);;;;/p-4
InChIKeyFPFWMRKQIBOXPD-UHFFFAOYSA-J
XLogP26.06
TPSA429.56 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003090.65
LogP ≤ 526.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (CID 139258336) is platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) is C(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.C(#Cc1ccc(C#Cc2ccncc2)cc1)c1ccncc1.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CC(=O)O.O=C(O)CC(=O)O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The InChIKey is FPFWMRKQIBOXPD-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H12N2.8C6H15P.2C3H4O4.4CHF3O3S.4Pt/c2*1-2-18(6-8-20-11-15-22-16-12-20)4-3-17(1)5-7-19-9-13-21-14-10-19;8*1-4-7(5-2)6-3;2*4-2(5)1-3(6)7;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1H2,(H,4,5)(H,6,7);4*(H,5,6,7);;;;/p-4.
What are the key properties of platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) has a molecular weight of 3090.65 g/mol, XLogP of 26.06, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for platinum;bis(propanedioic acid);bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139258336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).