bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C56H36Br2N6O2Zn — CID 139122867

About bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139122867) has the molecular formula C56H36Br2N6O2Zn and a molecular weight of 1050.14 g/mol. Its IUPAC name is bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

• Compound Name: bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• PubChem CID: 139122867
• Molecular Formula: C56H36Br2N6O2Zn
• Molecular Weight: 1050.14 g/mol
• Exact Mass: 1046.06
• IUPAC Name: bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• SMILES: O=Cc1ccc(Br)cn1.O=Cc1ccc(Br)cn1.[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
• InChI: InChI=1S/C44H28N4.2C6H4BrNO.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*7-5-1-2-6(4-9)8-3-5;/h1-28H;2*1-4H
• InChIKey: SFQLCGPHCBQLCE-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 116.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.14
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The IUPAC name of bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139122867) is bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

What is the SMILES notation for bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The canonical SMILES for bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is O=Cc1ccc(Br)cn1.O=Cc1ccc(Br)cn1.[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.

What is the InChIKey of bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The InChIKey is SFQLCGPHCBQLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.2C6H4BrNO.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*7-5-1-2-6(4-9)8-3-5;/h1-28H;2*1-4H;.

What are the key properties of bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 1050.14 g/mol, XLogP of 11.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-bromopyridine-2-carbaldehyde);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139122867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).