N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol

C71H92FeN12O9S4 — CID 59896101

IUPACN-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol
SMILESCC(C)O.CCN(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCN(CC)CC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C68H84N12O8S4.C3H8O.Fe/c1-9-77(10-2)45-41-69-89(81,82)53-25-17-49(18-26-53)65-57-33-35-59(73-57)66(50-19-27-54(28-20-50)90(83,84)70-42-46-78(11-3)12-4)61-37-39-63(75-61)68(52-23-31-56(32-24-52)92(87,88)72-44-48-80(15-7)16-8)64-40-38-62(76-64)67(60-36-34-58(65)74-60)51-21-29-55(30-22-51)91(85,86)71-43-47-79(13-5)14-6;1-3(2)4;/h17-40,69-72H,9-16,41-48H2,1-8H3;3-4H,1-2H3;/q-2;;+2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;
InChIKeyQCVPWUXQUBYUMW-QPEMUNGCSA-N
MW1441.70 g/mol
LogP9.45
Rot. Bonds32

About N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol

N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol (PubChem CID 59896101) has the molecular formula C71H92FeN12O9S4 and a molecular weight of 1441.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol
PubChem CID59896101
Molecular FormulaC71H92FeN12O9S4
Molecular Weight1441.70 g/mol
Exact Mass1440.53
IUPAC NameN-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol
SMILESCC(C)O.CCN(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCN(CC)CC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2]
InChIInChI=1S/C68H84N12O8S4.C3H8O.Fe/c1-9-77(10-2)45-41-69-89(81,82)53-25-17-49(18-26-53)65-57-33-35-59(73-57)66(50-19-27-54(28-20-50)90(83,84)70-42-46-78(11-3)12-4)61-37-39-63(75-61)68(52-23-31-56(32-24-52)92(87,88)72-44-48-80(15-7)16-8)64-40-38-62(76-64)67(60-36-34-58(65)74-60)51-21-29-55(30-22-51)91(85,86)71-43-47-79(13-5)14-6;1-3(2)4;/h17-40,69-72H,9-16,41-48H2,1-8H3;3-4H,1-2H3;/q-2;;+2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;
InChIKeyQCVPWUXQUBYUMW-QPEMUNGCSA-N
XLogP9.45
TPSA271.85 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.70
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[7,12,17-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzenesulfonamide;2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 159762378
CID 21348497
CID 21348497
4-(4-aminophenyl)-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 110454407
palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
CID 503043
copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide
CID 59185037
N-[3-(diethylamino)propyl]-4-(1-hydroxyethyl)benzenesulfonamide
CID 43507419
4-tert-butyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716590
N-[2-(diethylamino)ethyl]-4-(methylamino)benzenesulfonamide
CID 43332072
4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide;hydron;chloride
CID 2998823
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol (CID 59896101) is N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol is CC(C)O.CCN(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCN(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCN(CC)CC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Fe+2].
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol?
The InChIKey is QCVPWUXQUBYUMW-QPEMUNGCSA-N. The full InChI is InChI=1S/C68H84N12O8S4.C3H8O.Fe/c1-9-77(10-2)45-41-69-89(81,82)53-25-17-49(18-26-53)65-57-33-35-59(73-57)66(50-19-27-54(28-20-50)90(83,84)70-42-46-78(11-3)12-4)61-37-39-63(75-61)68(52-23-31-56(32-24-52)92(87,88)72-44-48-80(15-7)16-8)64-40-38-62(76-64)67(60-36-34-58(65)74-60)51-21-29-55(30-22-51)91(85,86)71-43-47-79(13-5)14-6;1-3(2)4;/h17-40,69-72H,9-16,41-48H2,1-8H3;3-4H,1-2H3;/q-2;;+2/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol?
N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol has a molecular weight of 1441.70 g/mol, XLogP of 9.45, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol is sourced from PubChem (CID 59896101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).