tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium

C84H90N8O12S4 — CID 11979964

IUPACtetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc2C=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/C56H62N8.4C7H8O3S/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-36,57-58H,1-12H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;;;;
InChIKeyAKFPMEOALZKHNR-BHYUYDJESA-J
MW1531.96 g/mol
LogP15.71
Rot. Bonds12

About tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium

tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium (PubChem CID 11979964) has the molecular formula C84H90N8O12S4 and a molecular weight of 1531.96 g/mol. Its IUPAC name is tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium.

Molecular Properties

Compound Nametetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium
PubChem CID11979964
Molecular FormulaC84H90N8O12S4
Molecular Weight1531.96 g/mol
Exact Mass1530.56
IUPAC Nametetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc2C=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/C56H62N8.4C7H8O3S/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-36,57-58H,1-12H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;;;;
InChIKeyAKFPMEOALZKHNR-BHYUYDJESA-J
XLogP15.71
TPSA286.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.96
LogP ≤ 515.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium?
The IUPAC name of tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium (CID 11979964) is tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium.
What is the SMILES notation for tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium?
The canonical SMILES for tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium is C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc2C=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 tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium?
The InChIKey is AKFPMEOALZKHNR-BHYUYDJESA-J. The full InChI is InChI=1S/C56H62N8.4C7H8O3S/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9;4*1-6-2-4-7(5-3-6)11(8,9)10/h13-36,57-58H,1-12H3;4*2-5H,1H3,(H,8,9,10)/q+4;;;;/p-4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;;;;.
What are the key properties of tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium?
tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium has a molecular weight of 1531.96 g/mol, XLogP of 15.71, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzenesulfonate);trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]azanium is sourced from PubChem (CID 11979964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).