zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol

C65H86N4OZn — CID 15973233

About zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol

zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol (PubChem CID 15973233) has the molecular formula C65H86N4OZn and a molecular weight of 1004.82 g/mol. Its IUPAC name is zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol.

Molecular Properties

• Compound Name: zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol
• PubChem CID: 15973233
• Molecular Formula: C65H86N4OZn
• Molecular Weight: 1004.82 g/mol
• Exact Mass: 1002.61
• IUPAC Name: zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol
• SMILES: CCCCCCC1=C(C)c2nc1cc1[n-]c(c(C)c1CCCCCC)c(-c1ccc(CO)cc1)c1[n-]c(cc3nc(c2-c2ccc(C(C)(C)C)cc2)C(C)=C3CCCCCC)c(CCCCCC)c1C.[Zn+2]
• InChI: InChI=1S/C65H86N4O.Zn/c1-12-16-20-24-28-51-43(5)61-59(48-34-32-47(42-70)33-35-48)62-44(6)52(29-25-21-17-13-2)56(67-62)41-58-54(31-27-23-19-15-4)46(8)64(69-58)60(49-36-38-50(39-37-49)65(9,10)11)63-45(7)53(30-26-22-18-14-3)57(68-63)40-55(51)66-61;/h32-41,70H,12-31,42H2,1-11H3;/q-2;+2/b55-40-,56-41-,57-40-,58-41-,61-59-,62-59-,63-60-,64-60-
• InChIKey: GFYOMSQFAPSJEP-LXXWICBHSA-N
• XLogP: 18.36
• TPSA: 74.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.82
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol?

The IUPAC name of zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol (CID 15973233) is zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol.

What is the SMILES notation for zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol?

The canonical SMILES for zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol is CCCCCCC1=C(C)c2nc1cc1[n-]c(c(C)c1CCCCCC)c(-c1ccc(CO)cc1)c1[n-]c(cc3nc(c2-c2ccc(C(C)(C)C)cc2)C(C)=C3CCCCCC)c(CCCCCC)c1C.[Zn+2].

What is the InChIKey of zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol?

The InChIKey is GFYOMSQFAPSJEP-LXXWICBHSA-N. The full InChI is InChI=1S/C65H86N4O.Zn/c1-12-16-20-24-28-51-43(5)61-59(48-34-32-47(42-70)33-35-48)62-44(6)52(29-25-21-17-13-2)56(67-62)41-58-54(31-27-23-19-15-4)46(8)64(69-58)60(49-36-38-50(39-37-49)65(9,10)11)63-45(7)53(30-26-22-18-14-3)57(68-63)40-55(51)66-61;/h32-41,70H,12-31,42H2,1-11H3;/q-2;+2/b55-40-,56-41-,57-40-,58-41-,61-59-,62-59-,63-60-,64-60-;.

What are the key properties of zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol?

zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol has a molecular weight of 1004.82 g/mol, XLogP of 18.36, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol is sourced from PubChem (CID 15973233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).