cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin

C36H46CoN4 — CID 66663027

IUPACcobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1ccc(cc3[nH]c(c(CC)c4nc(c2CC)C(CC)=C4CC)c(CC)c3CC)[nH]1.[Co]
InChIInChI=1S/C36H46N4.Co/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20,37-38H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyIGDUWFWJLFXSIF-JTJOWCOOSA-N
MW593.73 g/mol
LogP10.02
Rot. Bonds8

About cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin

cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin (PubChem CID 66663027) has the molecular formula C36H46CoN4 and a molecular weight of 593.73 g/mol. Its IUPAC name is cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Namecobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
PubChem CID66663027
Molecular FormulaC36H46CoN4
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Namecobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1ccc(cc3[nH]c(c(CC)c4nc(c2CC)C(CC)=C4CC)c(CC)c3CC)[nH]1.[Co]
InChIInChI=1S/C36H46N4.Co/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20,37-38H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyIGDUWFWJLFXSIF-JTJOWCOOSA-N
XLogP10.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The IUPAC name of cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin (CID 66663027) is cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin.
What is the SMILES notation for cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The canonical SMILES for cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin is CCC1=C(CC)c2nc1cc1ccc(cc3[nH]c(c(CC)c4nc(c2CC)C(CC)=C4CC)c(CC)c3CC)[nH]1.[Co].
What is the InChIKey of cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The InChIKey is IGDUWFWJLFXSIF-JTJOWCOOSA-N. The full InChI is InChI=1S/C36H46N4.Co/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20,37-38H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;.
What are the key properties of cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin has a molecular weight of 593.73 g/mol, XLogP of 10.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 66663027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).