tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C59H39Br4N7Zn — CID 139050044

About tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139050044) has the molecular formula C59H39Br4N7Zn and a molecular weight of 1231.02 g/mol. Its IUPAC name is tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

• Compound Name: tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• PubChem CID: 139050044
• Molecular Formula: C59H39Br4N7Zn
• Molecular Weight: 1231.02 g/mol
• Exact Mass: 1224.93
• IUPAC Name: tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• SMILES: Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.[Zn].c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C44H24Br4N4.3C5H5N.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;3*1-2-4-6-5-3-1;/h1-24H;3*1-5H
• InChIKey: XVJJMYIZVSVYKJ-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 95.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.02
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The IUPAC name of tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139050044) is tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

What is the SMILES notation for tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The canonical SMILES for tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.[Zn].c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The InChIKey is XVJJMYIZVSVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24Br4N4.3C5H5N.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;3*1-2-4-6-5-3-1;/h1-24H;3*1-5H;.

What are the key properties of tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 1231.02 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139050044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).