zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine

C54H50N6O3Zn — CID 50902973

About zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine

zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine (PubChem CID 50902973) has the molecular formula C54H50N6O3Zn and a molecular weight of 896.42 g/mol. Its IUPAC name is zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine.

Molecular Properties

• Compound Name: zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine
• PubChem CID: 50902973
• Molecular Formula: C54H50N6O3Zn
• Molecular Weight: 896.42 g/mol
• Exact Mass: 894.32
• IUPAC Name: zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine
• SMILES: COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(NCCCCCCCN)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C54H50N6O3.Zn/c1-61-40-19-11-36(12-20-40)52-45-27-25-43(57-45)51(35-9-17-39(18-10-35)56-34-8-6-4-5-7-33-55)44-26-28-46(58-44)53(37-13-21-41(62-2)22-14-37)48-30-32-50(60-48)54(49-31-29-47(52)59-49)38-15-23-42(63-3)24-16-38;/h9-32,56H,4-8,33-34,55H2,1-3H3;/q-2;+2/b51-43-,51-44-,52-45-,52-47-,53-46-,53-48-,54-49-,54-50-
• InChIKey: WFGOYIZKKOVCNC-OVNMMQRWSA-N
• XLogP: 11.93
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.42
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine?

The IUPAC name of zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine (CID 50902973) is zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine.

What is the SMILES notation for zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine?

The canonical SMILES for zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(NCCCCCCCN)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine?

The InChIKey is WFGOYIZKKOVCNC-OVNMMQRWSA-N. The full InChI is InChI=1S/C54H50N6O3.Zn/c1-61-40-19-11-36(12-20-40)52-45-27-25-43(57-45)51(35-9-17-39(18-10-35)56-34-8-6-4-5-7-33-55)44-26-28-46(58-44)53(37-13-21-41(62-2)22-14-37)48-30-32-50(60-48)54(49-31-29-47(52)59-49)38-15-23-42(63-3)24-16-38;/h9-32,56H,4-8,33-34,55H2,1-3H3;/q-2;+2/b51-43-,51-44-,52-45-,52-47-,53-46-,53-48-,54-49-,54-50-;.

What are the key properties of zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine?

zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine has a molecular weight of 896.42 g/mol, XLogP of 11.93, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine is sourced from PubChem (CID 50902973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).