bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)

C150H240F18N6O30P12Pt6S6-6 — CID 139258334

IUPACbis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)
SMILESC(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)c1ccncc1.C(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)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.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/2C27H15N3.3C6H10O4.12C6H15P.6CHF3O3S.6Pt/c2*1(22-7-13-28-14-8-22)4-25-19-26(5-2-23-9-15-29-16-10-23)21-27(20-25)6-3-24-11-17-30-18-12-24;3*7-5(8)3-1-2-4-6(9)10;12*1-4-7(5-2)6-3;6*2-1(3,4)8(5,6)7;;;;;;/h2*7-21H;3*1-4H2,(H,7,8)(H,9,10);12*4-6H2,1-3H3;6*(H,5,6,7);;;;;;/p-6
InChIKeyRMDOBHXSGRMZBR-UHFFFAOYSA-H
MW4684.10 g/mol
LogP40.92
Rot. Bonds51

About bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)

bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate) (PubChem CID 139258334) has the molecular formula C150H240F18N6O30P12Pt6S6-6 and a molecular weight of 4684.10 g/mol. Its IUPAC name is bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)
PubChem CID139258334
Molecular FormulaC150H240F18N6O30P12Pt6S6-6
Molecular Weight4684.10 g/mol
Exact Mass4681.02
IUPAC Namebis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)
SMILESC(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)c1ccncc1.C(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)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.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/2C27H15N3.3C6H10O4.12C6H15P.6CHF3O3S.6Pt/c2*1(22-7-13-28-14-8-22)4-25-19-26(5-2-23-9-15-29-16-10-23)21-27(20-25)6-3-24-11-17-30-18-12-24;3*7-5(8)3-1-2-4-6(9)10;12*1-4-7(5-2)6-3;6*2-1(3,4)8(5,6)7;;;;;;/h2*7-21H;3*1-4H2,(H,7,8)(H,9,10);12*4-6H2,1-3H3;6*(H,5,6,7);;;;;;/p-6
InChIKeyRMDOBHXSGRMZBR-UHFFFAOYSA-H
XLogP40.92
TPSA644.34 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds51
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004684.10
LogP ≤ 540.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)?
The IUPAC name of bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate) (CID 139258334) is bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate) is C(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)c1ccncc1.C(#Cc1cc(C#Cc2ccncc2)cc(C#Cc2ccncc2)c1)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.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.CCP(CC)CC.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=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.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)?
The InChIKey is RMDOBHXSGRMZBR-UHFFFAOYSA-H. The full InChI is InChI=1S/2C27H15N3.3C6H10O4.12C6H15P.6CHF3O3S.6Pt/c2*1(22-7-13-28-14-8-22)4-25-19-26(5-2-23-9-15-29-16-10-23)21-27(20-25)6-3-24-11-17-30-18-12-24;3*7-5(8)3-1-2-4-6(9)10;12*1-4-7(5-2)6-3;6*2-1(3,4)8(5,6)7;;;;;;/h2*7-21H;3*1-4H2,(H,7,8)(H,9,10);12*4-6H2,1-3H3;6*(H,5,6,7);;;;;;/p-6.
What are the key properties of bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate)?
bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate) has a molecular weight of 4684.10 g/mol, XLogP of 40.92, 51 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-[3,5-bis(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);tris(hexanedioic acid);platinum;dodecakis(triethylphosphane);hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).