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

C59H50N8+4 — CID 135860227

IUPAC5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C59H49N8/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39/h7-36H,1-6H3,(H,60,61,62,63)/q+3/p+1/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyVZFWBWVERKNGEZ-MXRZNNOWSA-O
MW871.11 g/mol
LogP10.59
Rot. Bonds5

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

5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135860227) has the molecular formula C59H50N8+4 and a molecular weight of 871.11 g/mol. Its IUPAC name is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
PubChem CID135860227
Molecular FormulaC59H50N8+4
Molecular Weight871.11 g/mol
Exact Mass870.41
IUPAC Name5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C59H49N8/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39/h7-36H,1-6H3,(H,60,61,62,63)/q+3/p+1/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyVZFWBWVERKNGEZ-MXRZNNOWSA-O
XLogP10.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.11
LogP ≤ 510.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135860227) is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The InChIKey is VZFWBWVERKNGEZ-MXRZNNOWSA-O. The full InChI is InChI=1S/C59H49N8/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39/h7-36H,1-6H3,(H,60,61,62,63)/q+3/p+1/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-.
What are the key properties of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 871.11 g/mol, XLogP of 10.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135860227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).