3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid

C72H50N8O8 — CID 146536031

IUPAC3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
SMILESNc1ccc(-c2cccc(C(=O)O)c2)cc1-c1c2nc(c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3ccc([nH]3)c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3nc(c(-c4cc(-c5cccc(C(=O)O)c5)ccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H50N8O8/c73-53-17-13-41(37-5-1-9-45(29-37)69(81)82)33-49(53)65-57-21-23-59(77-57)66(50-34-42(14-18-54(50)74)38-6-2-10-46(30-38)70(83)84)61-25-27-63(79-61)68(52-36-44(16-20-56(52)76)40-8-4-12-48(32-40)72(87)88)64-28-26-62(80-64)67(60-24-22-58(65)78-60)51-35-43(15-19-55(51)75)39-7-3-11-47(31-39)71(85)86/h1-36,77,80H,73-76H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyPUTFECUSDBHUEW-ZOUHOBQGSA-N
MW1155.24 g/mol
LogP15.11
Rot. Bonds12

About 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid

3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid (PubChem CID 146536031) has the molecular formula C72H50N8O8 and a molecular weight of 1155.24 g/mol. Its IUPAC name is 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
PubChem CID146536031
Molecular FormulaC72H50N8O8
Molecular Weight1155.24 g/mol
Exact Mass1154.38
IUPAC Name3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
SMILESNc1ccc(-c2cccc(C(=O)O)c2)cc1-c1c2nc(c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3ccc([nH]3)c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3nc(c(-c4cc(-c5cccc(C(=O)O)c5)ccc4N)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C72H50N8O8/c73-53-17-13-41(37-5-1-9-45(29-37)69(81)82)33-49(53)65-57-21-23-59(77-57)66(50-34-42(14-18-54(50)74)38-6-2-10-46(30-38)70(83)84)61-25-27-63(79-61)68(52-36-44(16-20-56(52)76)40-8-4-12-48(32-40)72(87)88)64-28-26-62(80-64)67(60-24-22-58(65)78-60)51-35-43(15-19-55(51)75)39-7-3-11-47(31-39)71(85)86/h1-36,77,80H,73-76H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyPUTFECUSDBHUEW-ZOUHOBQGSA-N
XLogP15.11
TPSA310.64 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.24
LogP ≤ 515.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid (CID 146536031) is 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid is Nc1ccc(-c2cccc(C(=O)O)c2)cc1-c1c2nc(c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3ccc([nH]3)c(-c3cc(-c4cccc(C(=O)O)c4)ccc3N)c3nc(c(-c4cc(-c5cccc(C(=O)O)c5)ccc4N)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid?
The InChIKey is PUTFECUSDBHUEW-ZOUHOBQGSA-N. The full InChI is InChI=1S/C72H50N8O8/c73-53-17-13-41(37-5-1-9-45(29-37)69(81)82)33-49(53)65-57-21-23-59(77-57)66(50-34-42(14-18-54(50)74)38-6-2-10-46(30-38)70(83)84)61-25-27-63(79-61)68(52-36-44(16-20-56(52)76)40-8-4-12-48(32-40)72(87)88)64-28-26-62(80-64)67(60-24-22-58(65)78-60)51-35-43(15-19-55(51)75)39-7-3-11-47(31-39)71(85)86/h1-36,77,80H,73-76H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid?
3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid has a molecular weight of 1155.24 g/mol, XLogP of 15.11, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 146536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).