15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

C50H41IN8+4 — CID 136748944

About 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 136748944) has the molecular formula C50H41IN8+4 and a molecular weight of 880.84 g/mol. Its IUPAC name is 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 136748944
• Molecular Formula: C50H41IN8+4
• Molecular Weight: 880.84 g/mol
• Exact Mass: 880.25
• IUPAC Name: 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](Cc5ccc(I)cc5)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C50H40IN8/c1-56-24-16-34(17-25-56)47-39-8-10-41(52-39)48(35-18-26-57(2)27-19-35)43-12-14-45(54-43)50(37-22-30-59(31-23-37)32-33-4-6-38(51)7-5-33)46-15-13-44(55-46)49(42-11-9-40(47)53-42)36-20-28-58(3)29-21-36/h4-31H,32H2,1-3H3,(H,52,53,54,55)/q+3/p+1/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
• InChIKey: DOWGTMFYPXJMPN-VZQFQVGISA-O
• XLogP: 8.74
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.84
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 136748944) is 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

What is the SMILES notation for 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The canonical SMILES for 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](Cc5ccc(I)cc5)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The InChIKey is DOWGTMFYPXJMPN-VZQFQVGISA-O. The full InChI is InChI=1S/C50H40IN8/c1-56-24-16-34(17-25-56)47-39-8-10-41(52-39)48(35-18-26-57(2)27-19-35)43-12-14-45(54-43)50(37-22-30-59(31-23-37)32-33-4-6-38(51)7-5-33)46-15-13-44(55-46)49(42-11-9-40(47)53-42)36-20-28-58(3)29-21-36/h4-31H,32H2,1-3H3,(H,52,53,54,55)/q+3/p+1/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.

What are the key properties of 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 880.84 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 136748944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).