5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C74H50N8O2 — CID 71747612

About 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 71747612) has the molecular formula C74H50N8O2 and a molecular weight of 1083.27 g/mol. Its IUPAC name is 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
• PubChem CID: 71747612
• Molecular Formula: C74H50N8O2
• Molecular Weight: 1083.27 g/mol
• Exact Mass: 1082.41
• IUPAC Name: 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
• SMILES: COc1cccc(-c2c3nc(c(C#Cc4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C74H50N8O2/c1-83-52-22-12-20-48(42-52)73-60-28-24-50(75-60)44-51-25-29-61(76-51)74(49-21-13-23-53(43-49)84-2)69-37-33-59(80-69)55(58-32-36-68(73)79-58)27-26-54-56-30-34-62(77-56)70(45-14-6-3-7-15-45)64-38-40-66(81-64)72(47-18-10-5-11-19-47)67-41-39-65(82-67)71(46-16-8-4-9-17-46)63-35-31-57(54)78-63/h3-25,28-44,75,77,80,82H,1-2H3/b50-44-,51-44-,56-54-,57-54-,58-55-,59-55-,70-62-,70-64-,71-63-,71-65-,72-66-,72-67-,73-60-,73-68-,74-61-,74-69-
• InChIKey: ZVIGDSRXCQVIAG-DFRHBQLYSA-N
• XLogP: 17.38
• TPSA: 133.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.27
LogP ≤ 5	17.38
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 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The IUPAC name of 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 71747612) is 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

What is the SMILES notation for 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The canonical SMILES for 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is COc1cccc(-c2c3nc(c(C#Cc4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

The InChIKey is ZVIGDSRXCQVIAG-DFRHBQLYSA-N. The full InChI is InChI=1S/C74H50N8O2/c1-83-52-22-12-20-48(42-52)73-60-28-24-50(75-60)44-51-25-29-61(76-51)74(49-21-13-23-53(43-49)84-2)69-37-33-59(80-69)55(58-32-36-68(73)79-58)27-26-54-56-30-34-62(77-56)70(45-14-6-3-7-15-45)64-38-40-66(81-64)72(47-18-10-5-11-19-47)67-41-39-65(82-67)71(46-16-8-4-9-17-46)63-35-31-57(54)78-63/h3-25,28-44,75,77,80,82H,1-2H3/b50-44-,51-44-,56-54-,57-54-,58-55-,59-55-,70-62-,70-64-,71-63-,71-65-,72-66-,72-67-,73-60-,73-68-,74-61-,74-69-.

What are the key properties of 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?

5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 1083.27 g/mol, XLogP of 17.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 71747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).