cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

C54H47CoN4O4 — CID 11125783

IUPACcobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[CH-]1CCCCC1.[Co+3]
InChIInChI=1S/C48H36N4O4.C6H11.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-2-4-6-5-3-1;/h5-28H,1-4H3;1H,2-6H2;/q-2;-1;+3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyBWRRJRIILKDSCQ-HTMHXADGSA-N
MW874.93 g/mol
LogP12.77
Rot. Bonds8

About cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide

cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (PubChem CID 11125783) has the molecular formula C54H47CoN4O4 and a molecular weight of 874.93 g/mol. Its IUPAC name is cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namecobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
PubChem CID11125783
Molecular FormulaC54H47CoN4O4
Molecular Weight874.93 g/mol
Exact Mass874.29
IUPAC Namecobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[CH-]1CCCCC1.[Co+3]
InChIInChI=1S/C48H36N4O4.C6H11.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-2-4-6-5-3-1;/h5-28H,1-4H3;1H,2-6H2;/q-2;-1;+3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyBWRRJRIILKDSCQ-HTMHXADGSA-N
XLogP12.77
TPSA90.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
chlorocobalt(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 155720992
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
copper 5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073185
copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
CID 154728535
zinc N'-[4-[10,15,20-tris(4-methoxyphenyl)porphyrin-22,24-diid-5-yl]phenyl]heptane-1,7-diamine
CID 50902973
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide (CID 11125783) is cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([n-]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[CH-]1CCCCC1.[Co+3].
What is the InChIKey of cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
The InChIKey is BWRRJRIILKDSCQ-HTMHXADGSA-N. The full InChI is InChI=1S/C48H36N4O4.C6H11.Co/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;1-2-4-6-5-3-1;/h5-28H,1-4H3;1H,2-6H2;/q-2;-1;+3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;.
What are the key properties of cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide?
cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide has a molecular weight of 874.93 g/mol, XLogP of 12.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);cyclohexane;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 11125783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).