tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

C72H88N8O12S4 — CID 45051863

IUPACtetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESC[n+]1ccc(C2C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC2N3)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/C44H60N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-28,33-48H,5-12H2,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4
InChIKeyMEDZVFCAUKRANA-UHFFFAOYSA-J
MW1385.81 g/mol
LogP6.51
Rot. Bonds8

About tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (PubChem CID 45051863) has the molecular formula C72H88N8O12S4 and a molecular weight of 1385.81 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
PubChem CID45051863
Molecular FormulaC72H88N8O12S4
Molecular Weight1385.81 g/mol
Exact Mass1384.54
IUPAC Nametetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESC[n+]1ccc(C2C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC2N3)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/C44H60N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-28,33-48H,5-12H2,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4
InChIKeyMEDZVFCAUKRANA-UHFFFAOYSA-J
XLogP6.51
TPSA292.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.81
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin with MolForge

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Related Compounds

Tmpyp
CID 135442972
Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(3-fluoro-1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 44281637
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;tetrakis(4-methylbenzenesulfonate)
CID 135860226
tetrakis(N-ethylpyridinium-4-yl)porphyrin tetratosylate
CID 155898869
Tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11979833
tetrakis((2-azanidyl-1,2-diphenylethyl)-(4-methylphenyl)sulfonylazanide);carbanide;bis([(1R,2R)-1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide);methane;tetrakis(1-methyl-4-propan-2-ylbenzene);tetrakis(pyridine);hexakis(ruthenium(4+));bis(trifluoroborane);trifluoromethanesulfonate;difluoride;hexafluorophosphate
CID 159901868
4-Methylbenzenesulfonate;5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 170841983
3-[4-[10,15,20-Tris[1-(3-sulfonatopropyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 44359568
2-[4-[10,15,20-Tris[1-(2-sulfonatoethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanesulfonate
CID 44359618
5-Tnspp
CID 136048257
5,10,15,20-Tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23-docosahydroporphyrin-22,24-diide
CID 172035420
4,9,14,19,25-Pentakis-(4-methylphenyl)sulfonyl-2,7,12,17,22-pentakis-phenyl-4,9,14,19,25-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1(26),3(30),5,8(29),10,13(28),15,18(27),20,23-decaene
CID 16151156

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The IUPAC name of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (CID 45051863) is tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The canonical SMILES for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is C[n+]1ccc(C2C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC(N3)C(c3cc[n+](C)cc3)C3CCC2N3)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 tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The InChIKey is MEDZVFCAUKRANA-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H60N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-28,33-48H,5-12H2,1-4H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4.
What are the key properties of tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin has a molecular weight of 1385.81 g/mol, XLogP of 6.51, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonate);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is sourced from PubChem (CID 45051863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).