zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol

C56H68N4O2Zn — CID 15970558

About zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol

zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol (PubChem CID 15970558) has the molecular formula C56H68N4O2Zn and a molecular weight of 894.58 g/mol. Its IUPAC name is zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol.

Molecular Properties

• Compound Name: zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
• PubChem CID: 15970558
• Molecular Formula: C56H68N4O2Zn
• Molecular Weight: 894.58 g/mol
• Exact Mass: 892.46
• IUPAC Name: zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
• SMILES: CCCCCCCCCCCc1c2nc(c(-c3ccc(CO)cc3)c3nc(c(-c4ccc(CO)cc4)c4ccc([n-]4)c(CCCCCCCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
• InChI: InChI=1S/C56H68N4O2.Zn/c1-3-5-7-9-11-13-15-17-19-21-45-47-31-32-48(57-47)46(22-20-18-16-14-12-10-8-6-4-2)50-34-36-52(59-50)56(44-29-25-42(40-62)26-30-44)54-38-37-53(60-54)55(51-35-33-49(45)58-51)43-27-23-41(39-61)24-28-43;/h23-38,61-62H,3-22,39-40H2,1-2H3;/q-2;+2/b47-45-,48-46-,49-45-,50-46-,55-51-,55-53-,56-52-,56-54-
• InChIKey: PGGIHFSKQMILLF-QJDUKANQSA-N
• XLogP: 14.38
• TPSA: 94.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.58
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol?

The IUPAC name of zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol (CID 15970558) is zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol.

What is the SMILES notation for zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol?

The canonical SMILES for zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol is CCCCCCCCCCCc1c2nc(c(-c3ccc(CO)cc3)c3nc(c(-c4ccc(CO)cc4)c4ccc([n-]4)c(CCCCCCCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].

What is the InChIKey of zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol?

The InChIKey is PGGIHFSKQMILLF-QJDUKANQSA-N. The full InChI is InChI=1S/C56H68N4O2.Zn/c1-3-5-7-9-11-13-15-17-19-21-45-47-31-32-48(57-47)46(22-20-18-16-14-12-10-8-6-4-2)50-34-36-52(59-50)56(44-29-25-42(40-62)26-30-44)54-38-37-53(60-54)55(51-35-33-49(45)58-51)43-27-23-41(39-61)24-28-43;/h23-38,61-62H,3-22,39-40H2,1-2H3;/q-2;+2/b47-45-,48-46-,49-45-,50-46-,55-51-,55-53-,56-52-,56-54-;.

What are the key properties of zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol?

zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol has a molecular weight of 894.58 g/mol, XLogP of 14.38, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol is sourced from PubChem (CID 15970558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).