cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide

C53H46CoN9O2+3 — CID 58012921

IUPACcobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(OCCCNC(=O)Cc6cc[nH]c6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C53H45N9O2.Co/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39;/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3;/q;+2/p+1/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-;
InChIKeyOOMGEPPADORTSB-GCRLDVQYSA-O
MW899.94 g/mol
LogP7.51
Rot. Bonds11

About cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide

cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide (PubChem CID 58012921) has the molecular formula C53H46CoN9O2+3 and a molecular weight of 899.94 g/mol. Its IUPAC name is cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide.

Molecular Properties

Compound Namecobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide
PubChem CID58012921
Molecular FormulaC53H46CoN9O2+3
Molecular Weight899.94 g/mol
Exact Mass899.31
IUPAC Namecobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(OCCCNC(=O)Cc6cc[nH]c6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C53H45N9O2.Co/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39;/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3;/q;+2/p+1/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-;
InChIKeyOOMGEPPADORTSB-GCRLDVQYSA-O
XLogP7.51
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.94
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide?
The IUPAC name of cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide (CID 58012921) is cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide.
What is the SMILES notation for cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide?
The canonical SMILES for cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(OCCCNC(=O)Cc6cc[nH]c6)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2].
What is the InChIKey of cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide?
The InChIKey is OOMGEPPADORTSB-GCRLDVQYSA-O. The full InChI is InChI=1S/C53H45N9O2.Co/c1-60-26-18-37(19-27-60)51-43-11-9-41(56-43)50(36-5-7-40(8-6-36)64-32-4-24-55-49(63)33-35-17-25-54-34-35)42-10-12-44(57-42)52(38-20-28-61(2)29-21-38)46-14-16-48(59-46)53(47-15-13-45(51)58-47)39-22-30-62(3)31-23-39;/h5-23,25-31,34,54H,4,24,32-33H2,1-3H3;/q;+2/p+1/b50-41-,50-42-,51-43-,51-45-,52-44-,52-46-,53-47-,53-48-;.
What are the key properties of cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide?
cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide has a molecular weight of 899.94 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diid-5-yl]phenoxy]propyl]acetamide is sourced from PubChem (CID 58012921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).