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 tetrachloride

C74H62Cl4N8 — CID 46881111

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 tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C74H61N8.4ClH/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);4*1H/q+3;;;;/p-3/b69-61-,69-63-,70-62-,70-64-,71-65-,71-66-,72-67-,72-68-;;;;
InChIKeyXJTDSKFDOXONOS-XMCIPVNOSA-K
MW1205.18 g/mol
LogP2.58
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 tetrachloride

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 tetrachloride (PubChem CID 46881111) has the molecular formula C74H62Cl4N8 and a molecular weight of 1205.18 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 tetrachloride.

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 tetrachloride
PubChem CID46881111
Molecular FormulaC74H62Cl4N8
Molecular Weight1205.18 g/mol
Exact Mass1202.39
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 tetrachloride
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.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C74H61N8.4ClH/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);4*1H/q+3;;;;/p-3/b69-61-,69-63-,70-62-,70-64-,71-65-,71-66-,72-67-,72-68-;;;;
InChIKeyXJTDSKFDOXONOS-XMCIPVNOSA-K
XLogP2.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001205.18
LogP ≤ 52.58
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 tetrachloride with MolForge

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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 tetrachloride?
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 tetrachloride (CID 46881111) 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 tetrachloride.
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 tetrachloride?
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 tetrachloride 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.[Cl-].[Cl-].[Cl-].[Cl-].
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 tetrachloride?
The InChIKey is XJTDSKFDOXONOS-XMCIPVNOSA-K. The full InChI is InChI=1S/C74H61N8.4ClH/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);4*1H/q+3;;;;/p-3/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 tetrachloride?
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 tetrachloride has a molecular weight of 1205.18 g/mol, XLogP of 2.58, 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 tetrachloride is sourced from PubChem (CID 46881111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).