zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol

C42H41IN4OZn — CID 15975643

About zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol

zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol (PubChem CID 15975643) has the molecular formula C42H41IN4OZn and a molecular weight of 810.11 g/mol. Its IUPAC name is zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol.

Molecular Properties

• Compound Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
• PubChem CID: 15975643
• Molecular Formula: C42H41IN4OZn
• Molecular Weight: 810.11 g/mol
• Exact Mass: 808.16
• IUPAC Name: zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
• SMILES: CC(C)(C)c1cc(-c2c3ccc(cc4nc(cc5nc(c(-c6ccc(I)cc6)c6ccc2[n-]6)C=C5)C(O)C4(C)C)[n-]3)cc(C(C)(C)C)c1.[Zn+2]
• InChI: InChI=1S/C42H41IN4O.Zn/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24;/h9-23,39,48H,1-8H3;/q-2;+2/b29-22-,30-23-,35-22-,36-23-,37-31-,37-33-,38-32-,38-34-
• InChIKey: COBTWOXHHYIOKG-FZBUECOFSA-N
• XLogP: 10.29
• TPSA: 74.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.11
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol?

The IUPAC name of zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol (CID 15975643) is zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol.

What is the SMILES notation for zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol?

The canonical SMILES for zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol is CC(C)(C)c1cc(-c2c3ccc(cc4nc(cc5nc(c(-c6ccc(I)cc6)c6ccc2[n-]6)C=C5)C(O)C4(C)C)[n-]3)cc(C(C)(C)C)c1.[Zn+2].

What is the InChIKey of zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol?

The InChIKey is COBTWOXHHYIOKG-FZBUECOFSA-N. The full InChI is InChI=1S/C42H41IN4O.Zn/c1-40(2,3)26-19-25(20-27(21-26)41(4,5)6)38-32-16-14-30(45-32)23-36-42(7,8)39(48)35(47-36)22-29-13-15-31(44-29)37(33-17-18-34(38)46-33)24-9-11-28(43)12-10-24;/h9-23,39,48H,1-8H3;/q-2;+2/b29-22-,30-23-,35-22-,36-23-,37-31-,37-33-,38-32-,38-34-;.

What are the key properties of zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol?

zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol has a molecular weight of 810.11 g/mol, XLogP of 10.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol is sourced from PubChem (CID 15975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).