4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid

C60H50N8O12 — CID 102386285

About 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid

4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid (PubChem CID 102386285) has the molecular formula C60H50N8O12 and a molecular weight of 1075.10 g/mol. Its IUPAC name is 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid
• PubChem CID: 102386285
• Molecular Formula: C60H50N8O12
• Molecular Weight: 1075.10 g/mol
• Exact Mass: 1074.35
• IUPAC Name: 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid
• SMILES: O=C(O)CCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCC(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCC(=O)O)cc4)c4nc(c(-c5ccc(NC(=O)CCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C60H50N8O12/c69-49(25-29-53(73)74)61-37-9-1-33(2-10-37)57-41-17-19-43(65-41)58(34-3-11-38(12-4-34)62-50(70)26-30-54(75)76)45-21-23-47(67-45)60(36-7-15-40(16-8-36)64-52(72)28-32-56(79)80)48-24-22-46(68-48)59(44-20-18-42(57)66-44)35-5-13-39(14-6-35)63-51(71)27-31-55(77)78/h1-24,65,68H,25-32H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/b57-41-,57-42-,58-43-,58-45-,59-44-,59-46-,60-47-,60-48-
• InChIKey: DJAUVFIPSALPNQ-BDQRUJJPSA-N
• XLogP: 10.54
• TPSA: 322.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.10
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid?

The IUPAC name of 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid (CID 102386285) is 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid?

The canonical SMILES for 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)CCC(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)CCC(=O)O)cc4)c4nc(c(-c5ccc(NC(=O)CCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid?

The InChIKey is DJAUVFIPSALPNQ-BDQRUJJPSA-N. The full InChI is InChI=1S/C60H50N8O12/c69-49(25-29-53(73)74)61-37-9-1-33(2-10-37)57-41-17-19-43(65-41)58(34-3-11-38(12-4-34)62-50(70)26-30-54(75)76)45-21-23-47(67-45)60(36-7-15-40(16-8-36)64-52(72)28-32-56(79)80)48-24-22-46(68-48)59(44-20-18-42(57)66-44)35-5-13-39(14-6-35)63-51(71)27-31-55(77)78/h1-24,65,68H,25-32H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/b57-41-,57-42-,58-43-,58-45-,59-44-,59-46-,60-47-,60-48-.

What are the key properties of 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid?

4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid has a molecular weight of 1075.10 g/mol, XLogP of 10.54, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid is sourced from PubChem (CID 102386285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).