4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C91H59F10N11O3 — CID 122207861

About 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 122207861) has the molecular formula C91H59F10N11O3 and a molecular weight of 1544.53 g/mol. Its IUPAC name is 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
• PubChem CID: 122207861
• Molecular Formula: C91H59F10N11O3
• Molecular Weight: 1544.53 g/mol
• Exact Mass: 1543.46
• IUPAC Name: 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(-n5cc(COc6ccc(-c7c8nc(c9ccc([nH]9)c(-c9c(F)c(F)c(F)c(F)c9F)c9ccc([nH]9)c(-c9c(F)c(F)c(F)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)nn5)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C91H59F10N11O3/c1-41-35-43(3)70(44(4)36-41)75-62-28-23-57(104-62)72(47-7-9-50(10-8-47)91(113)114)58-24-29-63(105-58)76(71-45(5)37-42(2)38-46(71)6)65-31-26-60(107-65)73(59-25-30-64(75)106-59)48-11-15-52(16-12-48)112-39-51(110-111-112)40-115-53-17-13-49(14-18-53)74-56-21-19-54(102-56)55-20-22-66(103-55)77(79-81(92)85(96)89(100)86(97)82(79)93)68-33-34-69(109-68)78(67-32-27-61(74)108-67)80-83(94)87(98)90(101)88(99)84(80)95/h7-39,103-104,107-109H,40H2,1-6H3,(H,113,114)/b55-54-,72-57-,72-58-,73-59-,73-60-,74-56-,74-61-,75-62+,75-64+,76-63+,76-65+,77-66+,77-68+,78-67+,78-69+
• InChIKey: JMYPXRLVYWIPML-MMBKSXIXSA-N
• XLogP: 23.43
• TPSA: 194.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.53
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The IUPAC name of 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 122207861) is 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the SMILES notation for 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The canonical SMILES for 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is Cc1cc(C)c(-c2c3nc(c(-c4ccc(-n5cc(COc6ccc(-c7c8nc(c9ccc([nH]9)c(-c9c(F)c(F)c(F)c(F)c9F)c9ccc([nH]9)c(-c9c(F)c(F)c(F)c(F)c9F)c9ccc7[nH]9)C=C8)cc6)nn5)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

The InChIKey is JMYPXRLVYWIPML-MMBKSXIXSA-N. The full InChI is InChI=1S/C91H59F10N11O3/c1-41-35-43(3)70(44(4)36-41)75-62-28-23-57(104-62)72(47-7-9-50(10-8-47)91(113)114)58-24-29-63(105-58)76(71-45(5)37-42(2)38-46(71)6)65-31-26-60(107-65)73(59-25-30-64(75)106-59)48-11-15-52(16-12-48)112-39-51(110-111-112)40-115-53-17-13-49(14-18-53)74-56-21-19-54(102-56)55-20-22-66(103-55)77(79-81(92)85(96)89(100)86(97)82(79)93)68-33-34-69(109-68)78(67-32-27-61(74)108-67)80-83(94)87(98)90(101)88(99)84(80)95/h7-39,103-104,107-109H,40H2,1-6H3,(H,113,114)/b55-54-,72-57-,72-58-,73-59-,73-60-,74-56-,74-61-,75-62+,75-64+,76-63+,76-65+,77-66+,77-68+,78-67+,78-69+.

What are the key properties of 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?

4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1544.53 g/mol, XLogP of 23.43, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[15-[4-[4-[[4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]phenoxy]methyl]triazol-1-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 122207861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).