butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)

C80H92N4O8Pt — CID 58262484

IUPACbutyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)
SMILESCCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4ccc([n-]4)c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4nc(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Pt+2]
InChIInChI=1S/C80H92N4O8.Pt/c1-9-17-25-53-41-57(49-61(45-53)77(85)89-37-21-13-5)73-65-29-31-67(81-65)74(58-42-54(26-18-10-2)46-62(50-58)78(86)90-38-22-14-6)69-33-35-71(83-69)76(60-44-56(28-20-12-4)48-64(52-60)80(88)92-40-24-16-8)72-36-34-70(84-72)75(68-32-30-66(73)82-68)59-43-55(27-19-11-3)47-63(51-59)79(87)91-39-23-15-7;/h29-36,41-52H,9-28,37-40H2,1-8H3;/q-2;+2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyGAIGDYKSKWRFLF-LOJAHXFYSA-N
MW1432.71 g/mol
LogP19.78
Rot. Bonds32

About butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)

butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+) (PubChem CID 58262484) has the molecular formula C80H92N4O8Pt and a molecular weight of 1432.71 g/mol. Its IUPAC name is butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+).

Molecular Properties

Compound Namebutyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)
PubChem CID58262484
Molecular FormulaC80H92N4O8Pt
Molecular Weight1432.71 g/mol
Exact Mass1431.66
IUPAC Namebutyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)
SMILESCCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4ccc([n-]4)c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4nc(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Pt+2]
InChIInChI=1S/C80H92N4O8.Pt/c1-9-17-25-53-41-57(49-61(45-53)77(85)89-37-21-13-5)73-65-29-31-67(81-65)74(58-42-54(26-18-10-2)46-62(50-58)78(86)90-38-22-14-6)69-33-35-71(83-69)76(60-44-56(28-20-12-4)48-64(52-60)80(88)92-40-24-16-8)72-36-34-70(84-72)75(68-32-30-66(73)82-68)59-43-55(27-19-11-3)47-63(51-59)79(87)91-39-23-15-7;/h29-36,41-52H,9-28,37-40H2,1-8H3;/q-2;+2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyGAIGDYKSKWRFLF-LOJAHXFYSA-N
XLogP19.78
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.71
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)?
The IUPAC name of butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+) (CID 58262484) is butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+).
What is the SMILES notation for butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)?
The canonical SMILES for butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+) is CCCCOC(=O)c1cc(CCCC)cc(-c2c3nc(c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4ccc([n-]4)c(-c4cc(CCCC)cc(C(=O)OCCCC)c4)c4nc(c(-c5cc(CCCC)cc(C(=O)OCCCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Pt+2].
What is the InChIKey of butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)?
The InChIKey is GAIGDYKSKWRFLF-LOJAHXFYSA-N. The full InChI is InChI=1S/C80H92N4O8.Pt/c1-9-17-25-53-41-57(49-61(45-53)77(85)89-37-21-13-5)73-65-29-31-67(81-65)74(58-42-54(26-18-10-2)46-62(50-58)78(86)90-38-22-14-6)69-33-35-71(83-69)76(60-44-56(28-20-12-4)48-64(52-60)80(88)92-40-24-16-8)72-36-34-70(84-72)75(68-32-30-66(73)82-68)59-43-55(27-19-11-3)47-63(51-59)79(87)91-39-23-15-7;/h29-36,41-52H,9-28,37-40H2,1-8H3;/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 butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)?
butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+) has a molecular weight of 1432.71 g/mol, XLogP of 19.78, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+) is sourced from PubChem (CID 58262484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).