3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

C46H51N5O7 — CID 58288853

About 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 58288853) has the molecular formula C46H51N5O7 and a molecular weight of 785.94 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 58288853
• Molecular Formula: C46H51N5O7
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.38
• IUPAC Name: 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)CCCOCCOCCN1C(=O)C=C(C)C1=O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C46H51N5O7/c1-8-32-27(4)36-22-37-29(6)34(13-12-31(52)11-10-17-57-19-20-58-18-16-51-44(53)21-26(3)46(51)56)42(49-37)25-43-35(14-15-45(54)55)30(7)39(50-43)24-41-33(9-2)28(5)38(48-41)23-40(32)47-36/h8-9,21-25,47-48H,1-2,10-20H2,3-7H3,(H,54,55)/b36-22-,37-22-,38-23-,39-24-,40-23-,41-24-,42-25-,43-25-
• InChIKey: QDVABDFDALZETQ-DBHFNVGMSA-N
• XLogP: 8.42
• TPSA: 167.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 58288853) is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)CCCOCCOCCN1C(=O)C=C(C)C1=O)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is QDVABDFDALZETQ-DBHFNVGMSA-N. The full InChI is InChI=1S/C46H51N5O7/c1-8-32-27(4)36-22-37-29(6)34(13-12-31(52)11-10-17-57-19-20-58-18-16-51-44(53)21-26(3)46(51)56)42(49-37)25-43-35(14-15-45(54)55)30(7)39(50-43)24-41-33(9-2)28(5)38(48-41)23-40(32)47-36/h8-9,21-25,47-48H,1-2,10-20H2,3-7H3,(H,54,55)/b36-22-,37-22-,38-23-,39-24-,40-23-,41-24-,42-25-,43-25-.

What are the key properties of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 785.94 g/mol, XLogP of 8.42, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[6-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-3-oxohexyl]-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 58288853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).