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

C100H156F12N4O20P8Pt4S4-4 — CID 139258333

IUPACbis(butanedioic acid);platinum;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)CCC(=O)O.O=C(O)CCC(=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.2C4H6O4.4CHF3O3S.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*5-3(6)1-2-4(7)8;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8);4*(H,5,6,7);;;;/p-4
InChIKeyKLTZLPAWGHPBAO-UHFFFAOYSA-J
MW3118.70 g/mol
LogP26.84
Rot. Bonds30

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

bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (PubChem CID 139258333) has the molecular formula C100H156F12N4O20P8Pt4S4-4 and a molecular weight of 3118.70 g/mol. Its IUPAC name is bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
PubChem CID139258333
Molecular FormulaC100H156F12N4O20P8Pt4S4-4
Molecular Weight3118.70 g/mol
Exact Mass3116.65
IUPAC Namebis(butanedioic acid);platinum;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)CCC(=O)O.O=C(O)CCC(=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.2C4H6O4.4CHF3O3S.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*5-3(6)1-2-4(7)8;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8);4*(H,5,6,7);;;;/p-4
InChIKeyKLTZLPAWGHPBAO-UHFFFAOYSA-J
XLogP26.84
TPSA429.56 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003118.70
LogP ≤ 526.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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 bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (CID 139258333) is bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(butanedioic acid);platinum;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)CCC(=O)O.O=C(O)CCC(=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 bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
The InChIKey is KLTZLPAWGHPBAO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H12N2.8C6H15P.2C4H6O4.4CHF3O3S.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*5-3(6)1-2-4(7)8;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;8*4-6H2,1-3H3;2*1-2H2,(H,5,6)(H,7,8);4*(H,5,6,7);;;;/p-4.
What are the key properties of bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?
bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) has a molecular weight of 3118.70 g/mol, XLogP of 26.84, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139258333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).