methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate

C58H42N8O2 — CID 177273249

About methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate

methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate (PubChem CID 177273249) has the molecular formula C58H42N8O2 and a molecular weight of 883.03 g/mol. Its IUPAC name is methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
• PubChem CID: 177273249
• Molecular Formula: C58H42N8O2
• Molecular Weight: 883.03 g/mol
• Exact Mass: 882.34
• IUPAC Name: methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)[nH]7)[nH]6)C=C5)cc2)=C3)cc1
• InChI: InChI=1S/C58H42N8O2/c1-58(2)33-48-31-52-38(26-53(66-52)56(36-10-12-37(13-11-36)57(67)68-3)51-25-22-46(64-51)30-43-18-19-47(61-43)32-54(58)65-48)9-6-34-4-7-35(8-5-34)55-49-23-20-44(62-49)28-41-16-14-39(59-41)27-40-15-17-42(60-40)29-45-21-24-50(55)63-45/h4-5,7-8,10-32,59-61,64H,33H2,1-3H3/b39-27-,40-27-,41-28-,42-29-,43-30-,44-28-,45-29-,46-30-,47-32-,48-31-,52-31-,54-32-,55-49-,55-50-,56-51-,56-53-
• InChIKey: NUYOIYHOTAWPBU-ZGIRGWFJSA-N
• XLogP: 12.52
• TPSA: 141.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.03
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate (CID 177273249) is methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(cc4nc(cc5ccc(cc6ccc2[nH]6)[nH]5)C(C)(C)C4)C(C#Cc2ccc(-c4c5nc(cc6ccc(cc7ccc(cc8nc4C=C8)[nH]7)[nH]6)C=C5)cc2)=C3)cc1.

What is the InChIKey of methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate?

The InChIKey is NUYOIYHOTAWPBU-ZGIRGWFJSA-N. The full InChI is InChI=1S/C58H42N8O2/c1-58(2)33-48-31-52-38(26-53(66-52)56(36-10-12-37(13-11-36)57(67)68-3)51-25-22-46(64-51)30-43-18-19-47(61-43)32-54(58)65-48)9-6-34-4-7-35(8-5-34)55-49-23-20-44(62-49)28-41-16-14-39(59-41)27-40-15-17-42(60-40)29-45-21-24-50(55)63-45/h4-5,7-8,10-32,59-61,64H,33H2,1-3H3/b39-27-,40-27-,41-28-,42-29-,43-30-,44-28-,45-29-,46-30-,47-32-,48-31-,52-31-,54-32-,55-49-,55-50-,56-51-,56-53-.

What are the key properties of methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate?

methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate has a molecular weight of 883.03 g/mol, XLogP of 12.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[8-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]-13,13-dimethyl-21,24-dihydro-12H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 177273249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).