5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin

C92H126N4O8S4 — CID 136900324

IUPAC5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)CCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C92H126N4O8S4/c1-5-9-13-17-21-25-29-33-37-41-69-105(97,98)77-53-45-73(46-54-77)89-81-61-63-83(93-81)90(74-47-55-78(56-48-74)106(99,100)70-42-38-34-30-26-22-18-14-10-6-2)85-65-67-87(95-85)92(76-51-59-80(60-52-76)108(103,104)72-44-40-36-32-28-24-20-16-12-8-4)88-68-66-86(96-88)91(84-64-62-82(89)94-84)75-49-57-79(58-50-75)107(101,102)71-43-39-35-31-27-23-19-15-11-7-3/h45-68,93,96H,5-44,69-72H2,1-4H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-
InChIKeyOLNXXUREACIXKG-FNNPUSOKSA-N
MW1544.31 g/mol
LogP26.10
Rot. Bonds52

About 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin (PubChem CID 136900324) has the molecular formula C92H126N4O8S4 and a molecular weight of 1544.31 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
PubChem CID136900324
Molecular FormulaC92H126N4O8S4
Molecular Weight1544.31 g/mol
Exact Mass1542.85
IUPAC Name5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)CCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C92H126N4O8S4/c1-5-9-13-17-21-25-29-33-37-41-69-105(97,98)77-53-45-73(46-54-77)89-81-61-63-83(93-81)90(74-47-55-78(56-48-74)106(99,100)70-42-38-34-30-26-22-18-14-10-6-2)85-65-67-87(95-85)92(76-51-59-80(60-52-76)108(103,104)72-44-40-36-32-28-24-20-16-12-8-4)88-68-66-86(96-88)91(84-64-62-82(89)94-84)75-49-57-79(58-50-75)107(101,102)71-43-39-35-31-27-23-19-15-11-7-3/h45-68,93,96H,5-44,69-72H2,1-4H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-
InChIKeyOLNXXUREACIXKG-FNNPUSOKSA-N
XLogP26.10
TPSA193.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001544.31
LogP ≤ 526.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136825861
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 135491288
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin (CID 136900324) is 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin is CCCCCCCCCCCCS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)CCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)CCCCCCCCCCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin?
The InChIKey is OLNXXUREACIXKG-FNNPUSOKSA-N. The full InChI is InChI=1S/C92H126N4O8S4/c1-5-9-13-17-21-25-29-33-37-41-69-105(97,98)77-53-45-73(46-54-77)89-81-61-63-83(93-81)90(74-47-55-78(56-48-74)106(99,100)70-42-38-34-30-26-22-18-14-10-6-2)85-65-67-87(95-85)92(76-51-59-80(60-52-76)108(103,104)72-44-40-36-32-28-24-20-16-12-8-4)88-68-66-86(96-88)91(84-64-62-82(89)94-84)75-49-57-79(58-50-75)107(101,102)71-43-39-35-31-27-23-19-15-11-7-3/h45-68,93,96H,5-44,69-72H2,1-4H3/b89-81-,89-82-,90-83-,90-85-,91-84-,91-86-,92-87-,92-88-.
What are the key properties of 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1544.31 g/mol, XLogP of 26.10, 52 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136900324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).