2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

C108H154Cl8N8O8S4 — CID 136915919

IUPAC2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4ccc([nH]4)c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4nc(c(-c5c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl
InChIInChI=1S/C108H154Cl8N8O8S4/c1-9-17-25-33-41-49-73-121(74-50-42-34-26-18-10-2)133(125,126)93-69-57-81(109)97(105(93)113)101-85-61-63-87(117-85)102(98-82(110)58-70-94(106(98)114)134(127,128)122(75-51-43-35-27-19-11-3)76-52-44-36-28-20-12-4)89-65-67-91(119-89)104(100-84(112)60-72-96(108(100)116)136(131,132)124(79-55-47-39-31-23-15-7)80-56-48-40-32-24-16-8)92-68-66-90(120-92)103(88-64-62-86(101)118-88)99-83(111)59-71-95(107(99)115)135(129,130)123(77-53-45-37-29-21-13-5)78-54-46-38-30-22-14-6/h57-72,117,120H,9-56,73-80H2,1-8H3/b101-85+,101-86+,102-87+,102-89+,103-88+,103-90+,104-91+,104-92+
InChIKeyWIURBUGRQZGHTK-SFVPYKMXSA-N
MW2104.36 g/mol
LogP35.40
Rot. Bonds68

About 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide

2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (PubChem CID 136915919) has the molecular formula C108H154Cl8N8O8S4 and a molecular weight of 2104.36 g/mol. Its IUPAC name is 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
PubChem CID136915919
Molecular FormulaC108H154Cl8N8O8S4
Molecular Weight2104.36 g/mol
Exact Mass2098.83
IUPAC Name2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4ccc([nH]4)c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4nc(c(-c5c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl
InChIInChI=1S/C108H154Cl8N8O8S4/c1-9-17-25-33-41-49-73-121(74-50-42-34-26-18-10-2)133(125,126)93-69-57-81(109)97(105(93)113)101-85-61-63-87(117-85)102(98-82(110)58-70-94(106(98)114)134(127,128)122(75-51-43-35-27-19-11-3)76-52-44-36-28-20-12-4)89-65-67-91(119-89)104(100-84(112)60-72-96(108(100)116)136(131,132)124(79-55-47-39-31-23-15-7)80-56-48-40-32-24-16-8)92-68-66-90(120-92)103(88-64-62-86(101)118-88)99-83(111)59-71-95(107(99)115)135(129,130)123(77-53-45-37-29-21-13-5)78-54-46-38-30-22-14-6/h57-72,117,120H,9-56,73-80H2,1-8H3/b101-85+,101-86+,102-87+,102-89+,103-88+,103-90+,104-91+,104-92+
InChIKeyWIURBUGRQZGHTK-SFVPYKMXSA-N
XLogP35.40
TPSA206.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds68
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002104.36
LogP ≤ 535.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide (CID 136915919) is 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is CCCCCCCCN(CCCCCCCC)S(=O)(=O)c1ccc(Cl)c(-c2c3nc(c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4ccc([nH]4)c(-c4c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c4Cl)c4nc(c(-c5c(Cl)ccc(S(=O)(=O)N(CCCCCCCC)CCCCCCCC)c5Cl)c5ccc2[nH]5)C=C4)C=C3)c1Cl.
What is the InChIKey of 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
The InChIKey is WIURBUGRQZGHTK-SFVPYKMXSA-N. The full InChI is InChI=1S/C108H154Cl8N8O8S4/c1-9-17-25-33-41-49-73-121(74-50-42-34-26-18-10-2)133(125,126)93-69-57-81(109)97(105(93)113)101-85-61-63-87(117-85)102(98-82(110)58-70-94(106(98)114)134(127,128)122(75-51-43-35-27-19-11-3)76-52-44-36-28-20-12-4)89-65-67-91(119-89)104(100-84(112)60-72-96(108(100)116)136(131,132)124(79-55-47-39-31-23-15-7)80-56-48-40-32-24-16-8)92-68-66-90(120-92)103(88-64-62-86(101)118-88)99-83(111)59-71-95(107(99)115)135(129,130)123(77-53-45-37-29-21-13-5)78-54-46-38-30-22-14-6/h57-72,117,120H,9-56,73-80H2,1-8H3/b101-85+,101-86+,102-87+,102-89+,103-88+,103-90+,104-91+,104-92+.
What are the key properties of 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide?
2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide has a molecular weight of 2104.36 g/mol, XLogP of 35.40, 68 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N,N-dioctyl-3-[10,15,20-tris[2,6-dichloro-3-(dioctylsulfamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide is sourced from PubChem (CID 136915919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).