2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid

C42H36N6O8 — CID 162514521

IUPAC2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
SMILESCCC(Nc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(NC(CC)(C(=O)O)C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C42H36N6O8/c1-3-41(37(49)50,38(51)52)47-25-9-5-23(6-10-25)35-31-17-13-27(43-31)21-29-15-19-33(45-29)36(34-20-16-30(46-34)22-28-14-18-32(35)44-28)24-7-11-26(12-8-24)48-42(4-2,39(53)54)40(55)56/h5-22,43,46-48H,3-4H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b27-21-,28-22-,29-21-,30-22-,35-31-,35-32-,36-33-,36-34-
InChIKeyBDUNHVKTEHEUKW-WTFXTOSCSA-N
MW752.78 g/mol
LogP7.45
Rot. Bonds12

About 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid

2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid (PubChem CID 162514521) has the molecular formula C42H36N6O8 and a molecular weight of 752.78 g/mol. Its IUPAC name is 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
PubChem CID162514521
Molecular FormulaC42H36N6O8
Molecular Weight752.78 g/mol
Exact Mass752.26
IUPAC Name2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
SMILESCCC(Nc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(NC(CC)(C(=O)O)C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C42H36N6O8/c1-3-41(37(49)50,38(51)52)47-25-9-5-23(6-10-25)35-31-17-13-27(43-31)21-29-15-19-33(45-29)36(34-20-16-30(46-34)22-28-14-18-32(35)44-28)24-7-11-26(12-8-24)48-42(4-2,39(53)54)40(55)56/h5-22,43,46-48H,3-4H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b27-21-,28-22-,29-21-,30-22-,35-31-,35-32-,36-33-,36-34-
InChIKeyBDUNHVKTEHEUKW-WTFXTOSCSA-N
XLogP7.45
TPSA230.62 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 57.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136677887
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid
CID 56941738
4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 137086267
ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid?
The IUPAC name of 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid (CID 162514521) is 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid is CCC(Nc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(NC(CC)(C(=O)O)C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid?
The InChIKey is BDUNHVKTEHEUKW-WTFXTOSCSA-N. The full InChI is InChI=1S/C42H36N6O8/c1-3-41(37(49)50,38(51)52)47-25-9-5-23(6-10-25)35-31-17-13-27(43-31)21-29-15-19-33(45-29)36(34-20-16-30(46-34)22-28-14-18-32(35)44-28)24-7-11-26(12-8-24)48-42(4-2,39(53)54)40(55)56/h5-22,43,46-48H,3-4H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)/b27-21-,28-22-,29-21-,30-22-,35-31-,35-32-,36-33-,36-34-.
What are the key properties of 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid?
2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid has a molecular weight of 752.78 g/mol, XLogP of 7.45, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid is sourced from PubChem (CID 162514521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).