5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid

C42H28N4O8 — CID 171343595

IUPAC5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C42H28N4O8/c1-20-2-4-21(5-3-20)36-30-10-12-34(45-30)37(22-14-24(39(47)48)18-25(15-22)40(49)50)32-8-6-28(43-32)29-7-9-33(44-29)38(35-13-11-31(36)46-35)23-16-26(41(51)52)19-27(17-23)42(53)54/h2-19,43-45H,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b29-28-,36-30-,36-31-,37-32-,37-34-,38-33-,38-35-
InChIKeyMNLLCUPTXOFZFU-MIYTUBFASA-N
MW716.71 g/mol
LogP8.80
Rot. Bonds7

About 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid

5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid (PubChem CID 171343595) has the molecular formula C42H28N4O8 and a molecular weight of 716.71 g/mol. Its IUPAC name is 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid
PubChem CID171343595
Molecular FormulaC42H28N4O8
Molecular Weight716.71 g/mol
Exact Mass716.19
IUPAC Name5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C42H28N4O8/c1-20-2-4-21(5-3-20)36-30-10-12-34(45-30)37(22-14-24(39(47)48)18-25(15-22)40(49)50)32-8-6-28(43-32)29-7-9-33(44-29)38(35-13-11-31(36)46-35)23-16-26(41(51)52)19-27(17-23)42(53)54/h2-19,43-45H,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b29-28-,36-30-,36-31-,37-32-,37-34-,38-33-,38-35-
InChIKeyMNLLCUPTXOFZFU-MIYTUBFASA-N
XLogP8.80
TPSA209.46 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.71
LogP ≤ 58.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid (CID 171343595) is 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid is Cc1ccc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is MNLLCUPTXOFZFU-MIYTUBFASA-N. The full InChI is InChI=1S/C42H28N4O8/c1-20-2-4-21(5-3-20)36-30-10-12-34(45-30)37(22-14-24(39(47)48)18-25(15-22)40(49)50)32-8-6-28(43-32)29-7-9-33(44-29)38(35-13-11-31(36)46-35)23-16-26(41(51)52)19-27(17-23)42(53)54/h2-19,43-45H,1H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b29-28-,36-30-,36-31-,37-32-,37-34-,38-33-,38-35-.
What are the key properties of 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid?
5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 716.71 g/mol, XLogP of 8.80, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-(3,5-dicarboxyphenyl)-10-(4-methylphenyl)-23,24-dihydro-21H-corrin-5-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 171343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).