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

C36H46MgN4+2 — CID 21120224

IUPACmagnesium 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.[Mg+2]
InChIInChI=1S/C36H46N4.Mg/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;/q;+2/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyCCUUSNLENFLDOI-JTJOWCOOSA-N
MW559.10 g/mol
LogP9.65
Rot. Bonds8

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

magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin (PubChem CID 21120224) has the molecular formula C36H46MgN4+2 and a molecular weight of 559.10 g/mol. Its IUPAC name is magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Namemagnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
PubChem CID21120224
Molecular FormulaC36H46MgN4+2
Molecular Weight559.10 g/mol
Exact Mass558.36
IUPAC Namemagnesium 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.[Mg+2]
InChIInChI=1S/C36H46N4.Mg/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;/q;+2/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyCCUUSNLENFLDOI-JTJOWCOOSA-N
XLogP9.65
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 66663027
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
CID 102322582
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063

Frequently Asked Questions

What is the IUPAC name of magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The IUPAC name of magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin (CID 21120224) is magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin.
What is the SMILES notation for magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The canonical SMILES for magnesium 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.[Mg+2].
What is the InChIKey of magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
The InChIKey is CCUUSNLENFLDOI-JTJOWCOOSA-N. The full InChI is InChI=1S/C36H46N4.Mg/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;/q;+2/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;.
What are the key properties of magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin?
magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin has a molecular weight of 559.10 g/mol, XLogP of 9.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 21120224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).