5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide

C44H34I2N6 — CID 137317310

IUPAC5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-]
InChIInChI=1S/C44H33N6.2HI/c1-49-25-21-31(22-26-49)43-37-17-15-35(46-37)41(29-9-5-3-6-10-29)33-13-14-34(45-33)42(30-11-7-4-8-12-30)36-16-18-38(47-36)44(40-20-19-39(43)48-40)32-23-27-50(2)28-24-32;;/h3-28H,1-2H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyLVZFYFIZEGVUOS-GIAQKWRESA-M
MW900.61 g/mol
LogP2.98
Rot. Bonds4

About 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide

5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide (PubChem CID 137317310) has the molecular formula C44H34I2N6 and a molecular weight of 900.61 g/mol. Its IUPAC name is 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide.

Molecular Properties

Compound Name5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide
PubChem CID137317310
Molecular FormulaC44H34I2N6
Molecular Weight900.61 g/mol
Exact Mass900.09
IUPAC Name5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-]
InChIInChI=1S/C44H33N6.2HI/c1-49-25-21-31(22-26-49)43-37-17-15-35(46-37)41(29-9-5-3-6-10-29)33-13-14-34(45-33)42(30-11-7-4-8-12-30)36-16-18-38(47-36)44(40-20-19-39(43)48-40)32-23-27-50(2)28-24-32;;/h3-28H,1-2H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyLVZFYFIZEGVUOS-GIAQKWRESA-M
XLogP2.98
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500900.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
5,15-Diphenyl-21H,23H-porphine
CID 10895852
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
3-[2-[3,5-bis(1H-indol-3-yl)pyridin-1-ium-1-yl]ethyl]-1H-indole bromide
CID 145968724
3-[1-ethyl-5-(1H-indol-3-yl)pyridin-1-ium-3-yl]-1H-indole bromide
CID 145978804
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide?
The IUPAC name of 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide (CID 137317310) is 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide.
What is the SMILES notation for 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide?
The canonical SMILES for 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide is C[n+]1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].
What is the InChIKey of 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide?
The InChIKey is LVZFYFIZEGVUOS-GIAQKWRESA-M. The full InChI is InChI=1S/C44H33N6.2HI/c1-49-25-21-31(22-26-49)43-37-17-15-35(46-37)41(29-9-5-3-6-10-29)33-13-14-34(45-33)42(30-11-7-4-8-12-30)36-16-18-38(47-36)44(40-20-19-39(43)48-40)32-23-27-50(2)28-24-32;;/h3-28H,1-2H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;;.
What are the key properties of 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide?
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide has a molecular weight of 900.61 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-diphenyl-21,23-dihydroporphyrin diiodide is sourced from PubChem (CID 137317310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).