5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin

C96H67N10O6S3+3 — CID 46918350

About 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin

5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin (PubChem CID 46918350) has the molecular formula C96H67N10O6S3+3 and a molecular weight of 1552.86 g/mol. Its IUPAC name is 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin
• PubChem CID: 46918350
• Molecular Formula: C96H67N10O6S3+3
• Molecular Weight: 1552.86 g/mol
• Exact Mass: 1551.44
• IUPAC Name: 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin
• SMILES: C[n+]1cc(-c2c3nc(c(-c4cc(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)c[n+](C)c4)c4ccc([nH]4)c(-c4ccc5ccc6cccc7ccc4c5c67)c4nc(c(-c5cc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)c[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C96H67N10O6S3/c1-101-51-63(77-57-104(88-31-16-13-28-72(77)88)113(107,108)69-22-7-4-8-23-69)48-66(54-101)93-80-40-42-82(97-80)94(67-49-64(52-102(2)55-67)78-58-105(89-32-17-14-29-73(78)89)114(109,110)70-24-9-5-10-25-70)84-44-46-86(99-84)96(76-39-37-62-35-34-60-20-19-21-61-36-38-75(76)92(62)91(60)61)87-47-45-85(100-87)95(83-43-41-81(93)98-83)68-50-65(53-103(3)56-68)79-59-106(90-33-18-15-30-74(79)90)115(111,112)71-26-11-6-12-27-71/h4-59,97,100H,1-3H3/q+3/b93-80-,93-81-,94-82-,94-84-,95-83-,95-85-,96-86-,96-87-
• InChIKey: AQRKUIMCNJAGOJ-PVPVSHBYSA-N
• XLogP: 19.27
• TPSA: 186.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.86
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin (CID 46918350) is 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin is C[n+]1cc(-c2c3nc(c(-c4cc(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)c[n+](C)c4)c4ccc([nH]4)c(-c4ccc5ccc6cccc7ccc4c5c67)c4nc(c(-c5cc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)c[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin?

The InChIKey is AQRKUIMCNJAGOJ-PVPVSHBYSA-N. The full InChI is InChI=1S/C96H67N10O6S3/c1-101-51-63(77-57-104(88-31-16-13-28-72(77)88)113(107,108)69-22-7-4-8-23-69)48-66(54-101)93-80-40-42-82(97-80)94(67-49-64(52-102(2)55-67)78-58-105(89-32-17-14-29-73(78)89)114(109,110)70-24-9-5-10-25-70)84-44-46-86(99-84)96(76-39-37-62-35-34-60-20-19-21-61-36-38-75(76)92(62)91(60)61)87-47-45-85(100-87)95(83-43-41-81(93)98-83)68-50-65(53-103(3)56-68)79-59-106(90-33-18-15-30-74(79)90)115(111,112)71-26-11-6-12-27-71/h4-59,97,100H,1-3H3/q+3/b93-80-,93-81-,94-82-,94-84-,95-83-,95-85-,96-86-,96-87-.

What are the key properties of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin?

5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin has a molecular weight of 1552.86 g/mol, XLogP of 19.27, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-1-methylpyridin-1-ium-3-yl]-20-pyren-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 46918350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).