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

C102H90N8O12S4 — CID 45113157

IUPAC5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
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[n+](C)c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C74H61N8.4C7H8O3S/c1-73(2)56-15-11-9-13-52(56)54-19-17-47(40-58(54)73)50-39-51(44-81(7)43-50)72-66-27-23-62(77-66)69(45-29-34-79(5)35-30-45)60-21-25-64(75-60)71(65-26-22-61(76-65)70(63-24-28-67(72)78-63)46-31-36-80(6)37-32-46)49-33-38-82(8)68(42-49)48-18-20-55-53-14-10-12-16-57(53)74(3,4)59(55)41-48;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-44H,1-8H3,(H,75,76,77,78);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b69-60-,69-62-,70-61-,70-63-,71-64-,71-65-,72-66-,72-67-;;;;
InChIKeyZREPFHOTVASWEM-ABILPCRRSA-K
MW1748.15 g/mol
LogP18.16
Rot. Bonds10

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

5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) (PubChem CID 45113157) has the molecular formula C102H90N8O12S4 and a molecular weight of 1748.15 g/mol. Its IUPAC name is 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
PubChem CID45113157
Molecular FormulaC102H90N8O12S4
Molecular Weight1748.15 g/mol
Exact Mass1746.56
IUPAC Name5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
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[n+](C)c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C74H61N8.4C7H8O3S/c1-73(2)56-15-11-9-13-52(56)54-19-17-47(40-58(54)73)50-39-51(44-81(7)43-50)72-66-27-23-62(77-66)69(45-29-34-79(5)35-30-45)60-21-25-64(75-60)71(65-26-22-61(76-65)70(63-24-28-67(72)78-63)46-31-36-80(6)37-32-46)49-33-38-82(8)68(42-49)48-18-20-55-53-14-10-12-16-57(53)74(3,4)59(55)41-48;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-44H,1-8H3,(H,75,76,77,78);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b69-60-,69-62-,70-61-,70-63-,71-64-,71-65-,72-66-,72-67-;;;;
InChIKeyZREPFHOTVASWEM-ABILPCRRSA-K
XLogP18.16
TPSA301.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.15
LogP ≤ 518.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

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 tetrachloride
CID 135860237
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin
CID 11967237
5-(1-methyl-5-pyren-1-ylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135936226
chromium(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11239564
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 177398469
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The IUPAC name of 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) (CID 45113157) is 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate).
What is the SMILES notation for 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The canonical SMILES for 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) 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[n+](C)c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The InChIKey is ZREPFHOTVASWEM-ABILPCRRSA-K. The full InChI is InChI=1S/C74H61N8.4C7H8O3S/c1-73(2)56-15-11-9-13-52(56)54-19-17-47(40-58(54)73)50-39-51(44-81(7)43-50)72-66-27-23-62(77-66)69(45-29-34-79(5)35-30-45)60-21-25-64(75-60)71(65-26-22-61(76-65)70(63-24-28-67(72)78-63)46-31-36-80(6)37-32-46)49-33-38-82(8)68(42-49)48-18-20-55-53-14-10-12-16-57(53)74(3,4)59(55)41-48;4*1-6-2-4-7(5-3-6)11(8,9)10/h9-44H,1-8H3,(H,75,76,77,78);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b69-60-,69-62-,70-61-,70-63-,71-64-,71-65-,72-66-,72-67-;;;;.
What are the key properties of 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) has a molecular weight of 1748.15 g/mol, XLogP of 18.16, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-4-yl]-15-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) is sourced from PubChem (CID 45113157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).