4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)

C100H149N9O12S3 — CID 139252173

About 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)

4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium) (PubChem CID 139252173) has the molecular formula C100H149N9O12S3 and a molecular weight of 1765.54 g/mol. Its IUPAC name is 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium).

Molecular Properties

• Compound Name: 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)
• PubChem CID: 139252173
• Molecular Formula: C100H149N9O12S3
• Molecular Weight: 1765.54 g/mol
• Exact Mass: 1764.05
• IUPAC Name: 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)
• 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.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C52H44N6O12S3.3C16H36N/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;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/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);3*5-16H2,1-4H3/q;3*+1/p-3/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-
• InChIKey: WTLUQCHAJDLGNE-NCOYXXNISA-K
• XLogP: 23.90
• TPSA: 296.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.54
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)?

The IUPAC name of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium) (CID 139252173) is 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium).

What is the SMILES notation for 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)?

The canonical SMILES for 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium) 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.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of 4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)?

The InChIKey is WTLUQCHAJDLGNE-NCOYXXNISA-K. The full InChI is InChI=1S/C52H44N6O12S3.3C16H36N/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;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/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);3*5-16H2,1-4H3/q;3*+1/p-3/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-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium)?

4-[20-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium) has a molecular weight of 1765.54 g/mol, XLogP of 23.90, 47 rotatable bonds, 4 hydrogen bond donors, and 14 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-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;tris(tetrabutylazanium) is sourced from PubChem (CID 139252173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).