4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc

C44H27Br3N4OZn — CID 175076695

About 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc

4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc (PubChem CID 175076695) has the molecular formula C44H27Br3N4OZn and a molecular weight of 932.83 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
• PubChem CID: 175076695
• Molecular Formula: C44H27Br3N4OZn
• Molecular Weight: 932.83 g/mol
• Exact Mass: 927.90
• IUPAC Name: 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
• SMILES: Oc1ccc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn]
• InChI: InChI=1S/C44H27Br3N4O.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(48-33)42(26-3-11-30(46)12-4-26)37-21-23-39(50-37)44(28-7-15-32(52)16-8-28)40-24-22-38(51-40)43(36-20-18-34(41)49-36)27-5-13-31(47)14-6-27;/h1-24,48,51-52H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: AGVULXJPGPFDCK-DAJBKUBHSA-N
• XLogP: 13.31
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.83
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc?

The IUPAC name of 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc (CID 175076695) is 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc.

What is the SMILES notation for 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc?

The canonical SMILES for 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc is Oc1ccc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn].

What is the InChIKey of 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc?

The InChIKey is AGVULXJPGPFDCK-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H27Br3N4O.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(48-33)42(26-3-11-30(46)12-4-26)37-21-23-39(50-37)44(28-7-15-32(52)16-8-28)40-24-22-38(51-40)43(36-20-18-34(41)49-36)27-5-13-31(47)14-6-27;/h1-24,48,51-52H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.

What are the key properties of 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc?

4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc has a molecular weight of 932.83 g/mol, XLogP of 13.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc is sourced from PubChem (CID 175076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).