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

C126H208F12N4O20P8Pt4S4-4 — CID 139258339

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

bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (PubChem CID 139258339) has the molecular formula C126H208F12N4O20P8Pt4S4-4 and a molecular weight of 3483.41 g/mol. Its IUPAC name is bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139258339
• Molecular Formula: C126H208F12N4O20P8Pt4S4-4
• Molecular Weight: 3483.41 g/mol
• Exact Mass: 3481.06
• IUPAC Name: bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)
• SMILES: 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)CCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCCCCCC(=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]
• InChI: InChI=1S/2C20H12N2.2C17H32O4.8C6H15P.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;2*18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21;8*1-4-7(5-2)6-3;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;2*1-15H2,(H,18,19)(H,20,21);8*4-6H2,1-3H3;4*(H,5,6,7);;;;/p-4
• InChIKey: GQUFCPHAXNHOMJ-UHFFFAOYSA-J
• XLogP: 36.99
• TPSA: 429.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3483.41
LogP ≤ 5	36.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) (CID 139258339) is bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for bis(heptadecanedioic 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)CCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCCCCCC(=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(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?

The InChIKey is GQUFCPHAXNHOMJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H12N2.2C17H32O4.8C6H15P.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;2*18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21;8*1-4-7(5-2)6-3;4*2-1(3,4)8(5,6)7;;;;/h2*1-4,9-16H;2*1-15H2,(H,18,19)(H,20,21);8*4-6H2,1-3H3;4*(H,5,6,7);;;;/p-4.

What are the key properties of bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate)?

bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) has a molecular weight of 3483.41 g/mol, XLogP of 36.99, 56 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(heptadecanedioic acid);platinum;bis(4-[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine);octakis(triethylphosphane);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139258339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).