4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C52H44N6O12S3 — CID 139252174

About 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 139252174) has the molecular formula C52H44N6O12S3 and a molecular weight of 1041.15 g/mol. Its IUPAC name is 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• PubChem CID: 139252174
• Molecular Formula: C52H44N6O12S3
• Molecular Weight: 1041.15 g/mol
• Exact Mass: 1040.22
• IUPAC Name: 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
• SMILES: CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C52H44N6O12S3/c1-52(2,3)70-51(60)53-29-28-46(59)54-34-12-4-30(5-13-34)47-38-20-22-40(55-38)48(31-6-14-35(15-7-31)71(61,62)63)42-24-26-44(57-42)50(33-10-18-37(19-11-33)73(67,68)69)45-27-25-43(58-45)49(41-23-21-39(47)56-41)32-8-16-36(17-9-32)72(64,65)66/h4-27,55,58H,28-29H2,1-3H3,(H,53,60)(H,54,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
• InChIKey: WUSMUBYBHXJLLT-PTVDXBRVSA-N
• XLogP: 9.92
• TPSA: 287.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1041.15
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The IUPAC name of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 139252174) is 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The canonical SMILES for 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

The InChIKey is WUSMUBYBHXJLLT-PTVDXBRVSA-N. The full InChI is InChI=1S/C52H44N6O12S3/c1-52(2,3)70-51(60)53-29-28-46(59)54-34-12-4-30(5-13-34)47-38-20-22-40(55-38)48(31-6-14-35(15-7-31)71(61,62)63)42-24-26-44(57-42)50(33-10-18-37(19-11-33)73(67,68)69)45-27-25-43(58-45)49(41-23-21-39(47)56-41)32-8-16-36(17-9-32)72(64,65)66/h4-27,55,58H,28-29H2,1-3H3,(H,53,60)(H,54,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-.

What are the key properties of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?

4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1041.15 g/mol, XLogP of 9.92, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 139252174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).