cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C73H78CoN4O8 — CID 59537028

IUPACcobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OCCCCCC)cc4)c4nc(c(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C73H79N4O8.Co/c1-5-9-13-17-21-49-85-73(81)57-36-28-53(29-37-57)69-64-44-42-62(76-64)67(51-24-32-55(33-25-51)71(79)83-47-19-15-11-7-3)60-40-38-58(74-60)66(50-22-30-54(31-23-50)70(78)82-46-18-14-10-6-2)59-39-41-61(75-59)68(63-43-45-65(69)77-63)52-26-34-56(35-27-52)72(80)84-48-20-16-12-8-4;/h22-45H,5-21,46-49H2,1-4H3,(H-,74,75,76,77,78,79,80,81);/q-1;+2/p-1/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-;
InChIKeyPVDMUEGEUFPYLZ-YLUYBHNWSA-M
MW1198.38 g/mol
LogP17.92
Rot. Bonds29

About cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 59537028) has the molecular formula C73H78CoN4O8 and a molecular weight of 1198.38 g/mol. Its IUPAC name is cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namecobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID59537028
Molecular FormulaC73H78CoN4O8
Molecular Weight1198.38 g/mol
Exact Mass1197.52
IUPAC Namecobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OCCCCCC)cc4)c4nc(c(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C73H79N4O8.Co/c1-5-9-13-17-21-49-85-73(81)57-36-28-53(29-37-57)69-64-44-42-62(76-64)67(51-24-32-55(33-25-51)71(79)83-47-19-15-11-7-3)60-40-38-58(74-60)66(50-22-30-54(31-23-50)70(78)82-46-18-14-10-6-2)59-39-41-61(75-59)68(63-43-45-65(69)77-63)52-26-34-56(35-27-52)72(80)84-48-20-16-12-8-4;/h22-45H,5-21,46-49H2,1-4H3,(H-,74,75,76,77,78,79,80,81);/q-1;+2/p-1/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-;
InChIKeyPVDMUEGEUFPYLZ-YLUYBHNWSA-M
XLogP17.92
TPSA159.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.38
LogP ≤ 517.92
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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Related Compounds

manganese(III)-tetrakis(4-benzoic acid)porphyrin
CID 135961166
8-(4-(Methoxycarbonyl)phenyl)-1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
CID 73353679
CID 16667712
CID 16667712
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
Mntbap
CID 6610341
Mn(III)TBAP (chloride)
CID 16760566
Mn-TCPP
CID 23789711
Pt(II) meso-Tetra (4-carboxyphenyl) porphine
CID 10942060
BODIPYalkyne
CID 76203565
BODIPYazide
CID 76203566
BODIPY-decylbromide
CID 76203567
(FeIII) TCPP
CID 86572599

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 59537028) is cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is CCCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OCCCCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)OCCCCCC)cc4)c4nc(c(-c5ccc(C(=O)OCCCCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2].
What is the InChIKey of cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is PVDMUEGEUFPYLZ-YLUYBHNWSA-M. The full InChI is InChI=1S/C73H79N4O8.Co/c1-5-9-13-17-21-49-85-73(81)57-36-28-53(29-37-57)69-64-44-42-62(76-64)67(51-24-32-55(33-25-51)71(79)83-47-19-15-11-7-3)60-40-38-58(74-60)66(50-22-30-54(31-23-50)70(78)82-46-18-14-10-6-2)59-39-41-61(75-59)68(63-43-45-65(69)77-63)52-26-34-56(35-27-52)72(80)84-48-20-16-12-8-4;/h22-45H,5-21,46-49H2,1-4H3,(H-,74,75,76,77,78,79,80,81);/q-1;+2/p-1/b66-58-,66-59-,67-60-,67-62-,68-61-,68-63-,69-64-,69-65-;.
What are the key properties of cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?
cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 1198.38 g/mol, XLogP of 17.92, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 59537028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).