2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid

C40H48N4O4 — CID 59844021

About 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid

2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid (PubChem CID 59844021) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid
• PubChem CID: 59844021
• Molecular Formula: C40H48N4O4
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.37
• IUPAC Name: 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid
• SMILES: CCCCc1c2nc(c(CCCC)c3ccc([nH]3)c(CCCC)c3cc(C=C(C(=O)O)C(=O)O)c([nH]3)c(CCCC)c3nc1C=C3)C=C2
• InChI: InChI=1S/C40H48N4O4/c1-5-9-13-26-31-17-18-32(41-31)27(14-10-6-2)34-21-22-36(43-34)29(16-12-8-4)38-25(23-30(39(45)46)40(47)48)24-37(44-38)28(15-11-7-3)35-20-19-33(26)42-35/h17-24,42,44H,5-16H2,1-4H3,(H,45,46)(H,47,48)/b31-26-,32-27-,33-26-,34-27-,35-28-,36-29-,37-28-,38-29-
• InChIKey: KRQGNLGDZYQHLH-NFASRFHJSA-N
• XLogP: 9.58
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid?

The IUPAC name of 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid (CID 59844021) is 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid.

What is the SMILES notation for 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid?

The canonical SMILES for 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid is CCCCc1c2nc(c(CCCC)c3ccc([nH]3)c(CCCC)c3cc(C=C(C(=O)O)C(=O)O)c([nH]3)c(CCCC)c3nc1C=C3)C=C2.

What is the InChIKey of 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid?

The InChIKey is KRQGNLGDZYQHLH-NFASRFHJSA-N. The full InChI is InChI=1S/C40H48N4O4/c1-5-9-13-26-31-17-18-32(41-31)27(14-10-6-2)34-21-22-36(43-34)29(16-12-8-4)38-25(23-30(39(45)46)40(47)48)24-37(44-38)28(15-11-7-3)35-20-19-33(26)42-35/h17-24,42,44H,5-16H2,1-4H3,(H,45,46)(H,47,48)/b31-26-,32-27-,33-26-,34-27-,35-28-,36-29-,37-28-,38-29-.

What are the key properties of 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid?

2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid has a molecular weight of 648.85 g/mol, XLogP of 9.58, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid is sourced from PubChem (CID 59844021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).