cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate

C46H55CoN6O4 — CID 59921633

About cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate

cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate (PubChem CID 59921633) has the molecular formula C46H55CoN6O4 and a molecular weight of 814.92 g/mol. Its IUPAC name is cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate.

Molecular Properties

• Compound Name: cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate
• PubChem CID: 59921633
• Molecular Formula: C46H55CoN6O4
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.36
• IUPAC Name: cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C(/C1CCNC1C)c1[n-]c(c(CCC(=O)OC)c1C)/C=C1\[N-]C(C(C)=C1CCC(=O)OC)/C(c1cc[nH]c1C)=c1\[n-]/c(c(CC)c1C)=C\2.[Co+3]
• InChI: InChI=1S/C46H55N6O4.Co/c1-11-29-24(4)43-41(33-17-19-47-27(33)7)44-25(5)31(13-15-39(53)55-9)37(51-44)22-38-32(14-16-40(54)56-10)26(6)45(52-38)42(34-18-20-48-28(34)8)46-30(12-2)23(3)35(49-46)21-36(29)50-43;/h17,19,21-22,28,34,44,48H,11-16,18,20H2,1-10H3,(H-3,47,49,50,51,52);/q-3;+3
• InChIKey: WIUOUKUAPLFXMK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 135.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate?

The IUPAC name of cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate (CID 59921633) is cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate.

What is the SMILES notation for cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate?

The canonical SMILES for cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate is CCC1=C(C)C2=N/C1=C(/C1CCNC1C)c1[n-]c(c(CCC(=O)OC)c1C)/C=C1\[N-]C(C(C)=C1CCC(=O)OC)/C(c1cc[nH]c1C)=c1\[n-]/c(c(CC)c1C)=C\2.[Co+3].

What is the InChIKey of cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate?

The InChIKey is WIUOUKUAPLFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N6O4.Co/c1-11-29-24(4)43-41(33-17-19-47-27(33)7)44-25(5)31(13-15-39(53)55-9)37(51-44)22-38-32(14-16-40(54)56-10)26(6)45(52-38)42(34-18-20-48-28(34)8)46-30(12-2)23(3)35(49-46)21-36(29)50-43;/h17,19,21-22,28,34,44,48H,11-16,18,20H2,1-10H3,(H-3,47,49,50,51,52);/q-3;+3.

What are the key properties of cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate?

cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate has a molecular weight of 814.92 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);methyl 3-[(1Z,5Z,9Z,14Z)-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-15-(2-methylpyrrolidin-3-yl)-5-(2-methyl-1H-pyrrol-3-yl)-4H-porphyrin-21,22,24-triid-2-yl]propanoate is sourced from PubChem (CID 59921633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).