5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C74H62N8+4 — CID 46881112

IUPAC5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C74H61N8/c1-73(2)57-15-11-9-13-53(57)55-19-17-47(39-59(55)73)49-37-51(43-81(7)41-49)71-65-25-21-61(75-65)69(45-29-33-79(5)34-30-45)63-23-27-67(77-63)72(68-28-24-64(78-68)70(62-22-26-66(71)76-62)46-31-35-80(6)36-32-46)52-38-50(42-82(8)44-52)48-18-20-56-54-14-10-12-16-58(54)74(3,4)60(56)40-48/h9-44H,1-8H3,(H,75,76,77,78)/q+3/p+1/b69-61-,69-63-,70-62-,70-64-,71-65-,71-66-,72-67-,72-68-
InChIKeyICOPHGPHZRZYMD-UJBPRDFJSA-O
MW1063.37 g/mol
LogP14.57
Rot. Bonds6

About 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 46881112) has the molecular formula C74H62N8+4 and a molecular weight of 1063.37 g/mol. Its IUPAC name is 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
PubChem CID46881112
Molecular FormulaC74H62N8+4
Molecular Weight1063.37 g/mol
Exact Mass1062.51
IUPAC Name5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C74H61N8/c1-73(2)57-15-11-9-13-53(57)55-19-17-47(39-59(55)73)49-37-51(43-81(7)41-49)71-65-25-21-61(75-65)69(45-29-33-79(5)34-30-45)63-23-27-67(77-63)72(68-28-24-64(78-68)70(62-22-26-66(71)76-62)46-31-35-80(6)36-32-46)52-38-50(42-82(8)44-52)48-18-20-56-54-14-10-12-16-58(54)74(3,4)60(56)40-48/h9-44H,1-8H3,(H,75,76,77,78)/q+3/p+1/b69-61-,69-63-,70-62-,70-64-,71-65-,71-66-,72-67-,72-68-
InChIKeyICOPHGPHZRZYMD-UJBPRDFJSA-O
XLogP14.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.37
LogP ≤ 514.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin with MolForge

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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
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
5,10,15,20-(tetra-N-methyl-4-pyridyl)porphyrin tetraiodide
CID 135537069
5-(1-Hexadecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155526145
5-(1-Dodecylpyridin-1-ium-4-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155534134
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-tetradecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155548896
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(1-octadecylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetraiodide
CID 155566851
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-2-yl)-21,22-dihydroporphyrin;tetrachloride
CID 15374479
5,10,15,20-Tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide
CID 46232303

Frequently Asked Questions

What is the IUPAC name of 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 46881112) is 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The InChIKey is ICOPHGPHZRZYMD-UJBPRDFJSA-O. The full InChI is InChI=1S/C74H61N8/c1-73(2)57-15-11-9-13-53(57)55-19-17-47(39-59(55)73)49-37-51(43-81(7)41-49)71-65-25-21-61(75-65)69(45-29-33-79(5)34-30-45)63-23-27-67(77-63)72(68-28-24-64(78-68)70(62-22-26-66(71)76-62)46-31-35-80(6)36-32-46)52-38-50(42-82(8)44-52)48-18-20-56-54-14-10-12-16-58(54)74(3,4)60(56)40-48/h9-44H,1-8H3,(H,75,76,77,78)/q+3/p+1/b69-61-,69-63-,70-62-,70-64-,71-65-,71-66-,72-67-,72-68-.
What are the key properties of 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 1063.37 g/mol, XLogP of 14.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 46881112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).