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

C50H37CoN9O2 — CID 58012922

IUPACcobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide
SMILESO=C(Cc1cc[nH]c1)NCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([n-]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C50H38N9O2.Co/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41;/h2-20,22-28,31,54H,1,21,29-30H2,(H2-,51,52,53,55,56,57,58,59,60);/q-1;+2/p-1/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-;
InChIKeyLNWTYUPOPLWSPL-RDKDIKCWSA-M
MW854.84 g/mol
LogP9.22
Rot. Bonds11

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

cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide (PubChem CID 58012922) has the molecular formula C50H37CoN9O2 and a molecular weight of 854.84 g/mol. Its IUPAC name is cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide.

Molecular Properties

Compound Namecobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide
PubChem CID58012922
Molecular FormulaC50H37CoN9O2
Molecular Weight854.84 g/mol
Exact Mass854.24
IUPAC Namecobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide
SMILESO=C(Cc1cc[nH]c1)NCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([n-]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Co+2]
InChIInChI=1S/C50H38N9O2.Co/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41;/h2-20,22-28,31,54H,1,21,29-30H2,(H2-,51,52,53,55,56,57,58,59,60);/q-1;+2/p-1/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-;
InChIKeyLNWTYUPOPLWSPL-RDKDIKCWSA-M
XLogP9.22
TPSA146.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.84
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-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-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide (CID 58012922) is cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-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-tripyridin-4-ylporphyrin-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-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide is O=C(Cc1cc[nH]c1)NCCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([n-]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)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-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide?
The InChIKey is LNWTYUPOPLWSPL-RDKDIKCWSA-M. The full InChI is InChI=1S/C50H38N9O2.Co/c60-46(30-32-14-22-54-31-32)55-21-1-29-61-37-4-2-33(3-5-37)47-38-6-8-40(56-38)48(34-15-23-51-24-16-34)42-10-12-44(58-42)50(36-19-27-53-28-20-36)45-13-11-43(59-45)49(35-17-25-52-26-18-35)41-9-7-39(47)57-41;/h2-20,22-28,31,54H,1,21,29-30H2,(H2-,51,52,53,55,56,57,58,59,60);/q-1;+2/p-1/b47-38-,47-39-,48-40-,48-42-,49-41-,49-43-,50-44-,50-45-;.
What are the key properties of cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide?
cobalt(2+);2-(1H-pyrrol-3-yl)-N-[3-[4-(10,15,20-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide has a molecular weight of 854.84 g/mol, XLogP of 9.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-tripyridin-4-ylporphyrin-22,24-diid-5-yl)phenoxy]propyl]acetamide is sourced from PubChem (CID 58012922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).