3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C62H54N4O12 — CID 25074420

About 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 25074420) has the molecular formula C62H54N4O12 and a molecular weight of 1047.13 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 25074420
• Molecular Formula: C62H54N4O12
• Molecular Weight: 1047.13 g/mol
• Exact Mass: 1046.37
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c(C)c4C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)C(C)=C3CCC(=O)O
• InChI: InChI=1S/C62H54N4O12/c1-35-43(25-27-55(67)68)49-32-50-44(26-28-56(69)70)36(2)46(64-50)30-51-58(54(78-62(74)42-23-15-8-16-24-42)34-76-60(72)40-19-11-6-12-20-40)38(4)48(66-51)31-52-57(37(3)47(65-52)29-45(35)63-49)53(77-61(73)41-21-13-7-14-22-41)33-75-59(71)39-17-9-5-10-18-39/h5-24,29-32,53-54,65-66H,25-28,33-34H2,1-4H3,(H,67,68)(H,69,70)/b45-29-,46-30-,47-29-,48-31-,49-32-,50-32-,51-30-,52-31-
• InChIKey: HKGVIJBMCWGFPB-YZVXDUIWSA-N
• XLogP: 12.03
• TPSA: 237.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.13
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 25074420) is 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c(C)c4C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)C(C)=C3CCC(=O)O.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is HKGVIJBMCWGFPB-YZVXDUIWSA-N. The full InChI is InChI=1S/C62H54N4O12/c1-35-43(25-27-55(67)68)49-32-50-44(26-28-56(69)70)36(2)46(64-50)30-51-58(54(78-62(74)42-23-15-8-16-24-42)34-76-60(72)40-19-11-6-12-20-40)38(4)48(66-51)31-52-57(37(3)47(65-52)29-45(35)63-49)53(77-61(73)41-21-13-7-14-22-41)33-75-59(71)39-17-9-5-10-18-39/h5-24,29-32,53-54,65-66H,25-28,33-34H2,1-4H3,(H,67,68)(H,69,70)/b45-29-,46-30-,47-29-,48-31-,49-32-,50-32-,51-30-,52-31-.

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1047.13 g/mol, XLogP of 12.03, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 25074420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).