4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C65H55N5O15 — CID 88561249

IUPAC4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(NCCc1ccc(O)c(O)c1)OCCOCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C65H55N5O15/c71-55-26-1-38(37-56(55)72)27-28-66-65(80)85-36-34-83-32-30-81-29-31-82-33-35-84-64(79)46-16-8-42(9-17-46)60-53-24-22-51(69-53)58(40-4-12-44(13-5-40)62(75)76)49-20-18-47(67-49)57(39-2-10-43(11-3-39)61(73)74)48-19-21-50(68-48)59(52-23-25-54(60)70-52)41-6-14-45(15-7-41)63(77)78/h1-26,37,67,70-72H,27-36H2,(H,66,80)(H,73,74)(H,75,76)(H,77,78)/b57-47-,57-48-,58-49-,58-51-,59-50-,59-52-,60-53-,60-54-
InChIKeyVLRPFUPDLOYYLU-HHJDUUKYSA-N
MW1146.17 g/mol
LogP11.00
Rot. Bonds23

About 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 88561249) has the molecular formula C65H55N5O15 and a molecular weight of 1146.17 g/mol. Its IUPAC name is 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID88561249
Molecular FormulaC65H55N5O15
Molecular Weight1146.17 g/mol
Exact Mass1145.37
IUPAC Name4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(NCCc1ccc(O)c(O)c1)OCCOCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C65H55N5O15/c71-55-26-1-38(37-56(55)72)27-28-66-65(80)85-36-34-83-32-30-81-29-31-82-33-35-84-64(79)46-16-8-42(9-17-46)60-53-24-22-51(69-53)58(40-4-12-44(13-5-40)62(75)76)49-20-18-47(67-49)57(39-2-10-43(11-3-39)61(73)74)48-19-21-50(68-48)59(52-23-25-54(60)70-52)41-6-14-45(15-7-41)63(77)78/h1-26,37,67,70-72H,27-36H2,(H,66,80)(H,73,74)(H,75,76)(H,77,78)/b57-47-,57-48-,58-49-,58-51-,59-50-,59-52-,60-53-,60-54-
InChIKeyVLRPFUPDLOYYLU-HHJDUUKYSA-N
XLogP11.00
TPSA302.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.17
LogP ≤ 511.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
CID 154926682
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 135449311
4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 102176939
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
3-(dimethylamino)propyl 4-[10,15,20-tris[4-[3-(dimethylamino)propoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 135488197
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 88561249) is 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(NCCc1ccc(O)c(O)c1)OCCOCCOCCOCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is VLRPFUPDLOYYLU-HHJDUUKYSA-N. The full InChI is InChI=1S/C65H55N5O15/c71-55-26-1-38(37-56(55)72)27-28-66-65(80)85-36-34-83-32-30-81-29-31-82-33-35-84-64(79)46-16-8-42(9-17-46)60-53-24-22-51(69-53)58(40-4-12-44(13-5-40)62(75)76)49-20-18-47(67-49)57(39-2-10-43(11-3-39)61(73)74)48-19-21-50(68-48)59(52-23-25-54(60)70-52)41-6-14-45(15-7-41)63(77)78/h1-26,37,67,70-72H,27-36H2,(H,66,80)(H,73,74)(H,75,76)(H,77,78)/b57-47-,57-48-,58-49-,58-51-,59-50-,59-52-,60-53-,60-54-.
What are the key properties of 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1146.17 g/mol, XLogP of 11.00, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-carboxyphenyl)-15-[4-[2-[2-[2-[2-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 88561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).