methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

C78H68N8NiO12S2 — CID 139171992

About methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid

methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (PubChem CID 139171992) has the molecular formula C78H68N8NiO12S2 and a molecular weight of 1432.27 g/mol. Its IUPAC name is methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.

Molecular Properties

• Compound Name: methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
• PubChem CID: 139171992
• Molecular Formula: C78H68N8NiO12S2
• Molecular Weight: 1432.27 g/mol
• Exact Mass: 1430.38
• IUPAC Name: methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid
• SMILES: CC(C)=O.CC(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Ni].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/C48H28N4O8.2C10H8N2.2C3H6O.2C2H6OS.Ni/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-3(2)4;2*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1-8H;4*1-2H3
• InChIKey: NIDVFRQOVMYVMT-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 325.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.27
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The IUPAC name of methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid (CID 139171992) is methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid.

What is the SMILES notation for methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The canonical SMILES for methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is CC(C)=O.CC(C)=O.CS(C)=O.CS(C)=O.O=C(O)c1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc([n-]3)[C+](c3ccc(C(=O)O)cc3)c3ccc2[n-]3)cc1.[Ni].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.

What is the InChIKey of methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

The InChIKey is NIDVFRQOVMYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O8.2C10H8N2.2C3H6O.2C2H6OS.Ni/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-3(2)4;2*1-4(2)3;/h1-24H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1-8H;4*1-2H3;.

What are the key properties of methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid?

methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid has a molecular weight of 1432.27 g/mol, XLogP of 12.16, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfinylmethane;nickel;bis(propan-2-one);bis(4-pyridin-4-ylpyridine);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzoic acid is sourced from PubChem (CID 139171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).