copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide

C76H96CuN8O16S4 — CID 59185037

IUPACcopper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide
SMILESCCOCCN(CCOCC)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(CCOCC)CCOCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C76H96N8O16S4.Cu/c1-9-93-49-41-81(42-50-94-10-2)101(85,86)61-25-17-57(18-26-61)73-65-33-35-67(77-65)74(58-19-27-62(28-20-58)102(87,88)82(43-51-95-11-3)44-52-96-12-4)69-37-39-71(79-69)76(60-23-31-64(32-24-60)104(91,92)84(47-55-99-15-7)48-56-100-16-8)72-40-38-70(80-72)75(68-36-34-66(73)78-68)59-21-29-63(30-22-59)103(89,90)83(45-53-97-13-5)46-54-98-14-6;/h17-40H,9-16,41-56H2,1-8H3;/q-2;+2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyIMZKJDSIBGKBCE-LOJAHXFYSA-N
MW1569.46 g/mol
LogP10.83
Rot. Bonds44

About copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide

copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide (PubChem CID 59185037) has the molecular formula C76H96CuN8O16S4 and a molecular weight of 1569.46 g/mol. Its IUPAC name is copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide.

Molecular Properties

Compound Namecopper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide
PubChem CID59185037
Molecular FormulaC76H96CuN8O16S4
Molecular Weight1569.46 g/mol
Exact Mass1567.51
IUPAC Namecopper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide
SMILESCCOCCN(CCOCC)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(CCOCC)CCOCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C76H96N8O16S4.Cu/c1-9-93-49-41-81(42-50-94-10-2)101(85,86)61-25-17-57(18-26-61)73-65-33-35-67(77-65)74(58-19-27-62(28-20-58)102(87,88)82(43-51-95-11-3)44-52-96-12-4)69-37-39-71(79-69)76(60-23-31-64(32-24-60)104(91,92)84(47-55-99-15-7)48-56-100-16-8)72-40-38-70(80-72)75(68-36-34-66(73)78-68)59-21-29-63(30-22-59)103(89,90)83(45-53-97-13-5)46-54-98-14-6;/h17-40H,9-16,41-56H2,1-8H3;/q-2;+2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyIMZKJDSIBGKBCE-LOJAHXFYSA-N
XLogP10.83
TPSA277.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.46
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide?
The IUPAC name of 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) is copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide.
What is the SMILES notation for copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide?
The canonical SMILES for copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide is CCOCCN(CCOCC)S(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)N(CCOCC)CCOCC)cc4)c4nc(c(-c5ccc(S(=O)(=O)N(CCOCC)CCOCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].
What is the InChIKey of copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide?
The InChIKey is IMZKJDSIBGKBCE-LOJAHXFYSA-N. The full InChI is InChI=1S/C76H96N8O16S4.Cu/c1-9-93-49-41-81(42-50-94-10-2)101(85,86)61-25-17-57(18-26-61)73-65-33-35-67(77-65)74(58-19-27-62(28-20-58)102(87,88)82(43-51-95-11-3)44-52-96-12-4)69-37-39-71(79-69)76(60-23-31-64(32-24-60)104(91,92)84(47-55-99-15-7)48-56-100-16-8)72-40-38-70(80-72)75(68-36-34-66(73)78-68)59-21-29-63(30-22-59)103(89,90)83(45-53-97-13-5)46-54-98-14-6;/h17-40H,9-16,41-56H2,1-8H3;/q-2;+2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;.
What are the key properties of copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide?
copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide has a molecular weight of 1569.46 g/mol, XLogP of 10.83, 44 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide is sourced from PubChem (CID 59185037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).