dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid

C112H60F18N12O4Zn2 — CID 22835066

IUPACdizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESCc1cc(C#Cc2ccc(-c3c4nc(c(C(F)(F)F)c5ccc([n-]5)c(-c5ccc(C(=O)O)cc5)c5nc(c(C(F)(F)F)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C)c1-c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(-c3c(C)cc(C#Cc4ccc(-c5c6nc(c(C(F)(F)F)c7ccc([n-]7)c(-c7ccc(C(=O)O)cc7)c7nc(c(C(F)(F)F)c8ccc5[n-]8)C=C7)C=C6)cc4)cc3C)c3nc(c(C(F)(F)F)c4ccc1[nH]4)C=C3)C=C2.[Zn+2].[Zn+2]
InChIInChI=1S/C112H62F18N12O4.2Zn/c1-53-49-59(7-5-57-9-13-61(14-10-57)93-67-25-37-79(131-67)99(107(113,114)115)83-41-29-71(135-83)95(63-17-21-65(22-18-63)105(143)144)72-30-42-84(136-72)100(108(116,117)118)80-38-26-68(93)132-80)50-54(2)91(53)97-75-33-45-87(139-75)103(111(125,126)127)89-47-35-77(141-89)98(78-36-48-90(142-78)104(112(128,129)130)88-46-34-76(97)140-88)92-55(3)51-60(52-56(92)4)8-6-58-11-15-62(16-12-58)94-69-27-39-81(133-69)101(109(119,120)121)85-43-31-73(137-85)96(64-19-23-66(24-20-64)106(145)146)74-32-44-86(138-74)102(110(122,123)124)82-40-28-70(94)134-82;;/h9-52H,1-4H3,(H6-2,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146);;/q-2;2*+2/p-2/b93-67-,93-68-,94-69-,94-70-,95-71-,95-72-,96-73-,96-74-,97-75+,97-76+,98-77+,98-78+,99-79+,99-83+,100-80+,100-84+,101-81+,101-85+,102-82+,102-86+,103-87+,103-89+,104-88+,104-90+;;
InChIKeyQAKZQXUDQRJXGS-BBYUKINLSA-L
MW2110.54 g/mol
LogP28.65
Rot. Bonds8

About dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid

dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid (PubChem CID 22835066) has the molecular formula C112H60F18N12O4Zn2 and a molecular weight of 2110.54 g/mol. Its IUPAC name is dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namedizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
PubChem CID22835066
Molecular FormulaC112H60F18N12O4Zn2
Molecular Weight2110.54 g/mol
Exact Mass2106.32
IUPAC Namedizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESCc1cc(C#Cc2ccc(-c3c4nc(c(C(F)(F)F)c5ccc([n-]5)c(-c5ccc(C(=O)O)cc5)c5nc(c(C(F)(F)F)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C)c1-c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(-c3c(C)cc(C#Cc4ccc(-c5c6nc(c(C(F)(F)F)c7ccc([n-]7)c(-c7ccc(C(=O)O)cc7)c7nc(c(C(F)(F)F)c8ccc5[n-]8)C=C7)C=C6)cc4)cc3C)c3nc(c(C(F)(F)F)c4ccc1[nH]4)C=C3)C=C2.[Zn+2].[Zn+2]
InChIInChI=1S/C112H62F18N12O4.2Zn/c1-53-49-59(7-5-57-9-13-61(14-10-57)93-67-25-37-79(131-67)99(107(113,114)115)83-41-29-71(135-83)95(63-17-21-65(22-18-63)105(143)144)72-30-42-84(136-72)100(108(116,117)118)80-38-26-68(93)132-80)50-54(2)91(53)97-75-33-45-87(139-75)103(111(125,126)127)89-47-35-77(141-89)98(78-36-48-90(142-78)104(112(128,129)130)88-46-34-76(97)140-88)92-55(3)51-60(52-56(92)4)8-6-58-11-15-62(16-12-58)94-69-27-39-81(133-69)101(109(119,120)121)85-43-31-73(137-85)96(64-19-23-66(24-20-64)106(145)146)74-32-44-86(138-74)102(110(122,123)124)82-40-28-70(94)134-82;;/h9-52H,1-4H3,(H6-2,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146);;/q-2;2*+2/p-2/b93-67-,93-68-,94-69-,94-70-,95-71-,95-72-,96-73-,96-74-,97-75+,97-76+,98-77+,98-78+,99-79+,99-83+,100-80+,100-84+,101-81+,101-85+,102-82+,102-86+,103-87+,103-89+,104-88+,104-90+;;
InChIKeyQAKZQXUDQRJXGS-BBYUKINLSA-L
XLogP28.65
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002110.54
LogP ≤ 528.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid with MolForge

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Related Compounds

zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 22834982
methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 10581085
dizinc;5-[4-[2-[4-[10-[4-[4-(4-methylphenyl)phenyl]phenyl]-15-[4-[2-[4-[15-(4-methylsulfanylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 58632338
manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
CID 16667712
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 58019362
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
CID 172878400
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799

Frequently Asked Questions

What is the IUPAC name of dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The IUPAC name of dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid (CID 22835066) is dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid.
What is the SMILES notation for dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The canonical SMILES for dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid is Cc1cc(C#Cc2ccc(-c3c4nc(c(C(F)(F)F)c5ccc([n-]5)c(-c5ccc(C(=O)O)cc5)c5nc(c(C(F)(F)F)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C)c1-c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(-c3c(C)cc(C#Cc4ccc(-c5c6nc(c(C(F)(F)F)c7ccc([n-]7)c(-c7ccc(C(=O)O)cc7)c7nc(c(C(F)(F)F)c8ccc5[n-]8)C=C7)C=C6)cc4)cc3C)c3nc(c(C(F)(F)F)c4ccc1[nH]4)C=C3)C=C2.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The InChIKey is QAKZQXUDQRJXGS-BBYUKINLSA-L. The full InChI is InChI=1S/C112H62F18N12O4.2Zn/c1-53-49-59(7-5-57-9-13-61(14-10-57)93-67-25-37-79(131-67)99(107(113,114)115)83-41-29-71(135-83)95(63-17-21-65(22-18-63)105(143)144)72-30-42-84(136-72)100(108(116,117)118)80-38-26-68(93)132-80)50-54(2)91(53)97-75-33-45-87(139-75)103(111(125,126)127)89-47-35-77(141-89)98(78-36-48-90(142-78)104(112(128,129)130)88-46-34-76(97)140-88)92-55(3)51-60(52-56(92)4)8-6-58-11-15-62(16-12-58)94-69-27-39-81(133-69)101(109(119,120)121)85-43-31-73(137-85)96(64-19-23-66(24-20-64)106(145)146)74-32-44-86(138-74)102(110(122,123)124)82-40-28-70(94)134-82;;/h9-52H,1-4H3,(H6-2,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146);;/q-2;2*+2/p-2/b93-67-,93-68-,94-69-,94-70-,95-71-,95-72-,96-73-,96-74-,97-75+,97-76+,98-77+,98-78+,99-79+,99-83+,100-80+,100-84+,101-81+,101-85+,102-82+,102-86+,103-87+,103-89+,104-88+,104-90+;;.
What are the key properties of dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid?
dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid has a molecular weight of 2110.54 g/mol, XLogP of 28.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid is sourced from PubChem (CID 22835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).