3-deuterio-21,22-dihydroporphyrin;gadolinium

C20H14GdN4 — CID 160863807

IUPAC3-deuterio-21,22-dihydroporphyrin;gadolinium
SMILES[2H]c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3.[Gd]
InChIInChI=1S/C20H14N4.Gd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12,21-22H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;/i1D;
InChIKeyYNUKZYXCWDCABF-NTODGFBASA-N
MW468.62 g/mol
LogP4.66
Rot. Bonds

About 3-deuterio-21,22-dihydroporphyrin;gadolinium

3-deuterio-21,22-dihydroporphyrin;gadolinium (PubChem CID 160863807) has the molecular formula C20H14GdN4 and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-deuterio-21,22-dihydroporphyrin;gadolinium.

Molecular Properties

Compound Name3-deuterio-21,22-dihydroporphyrin;gadolinium
PubChem CID160863807
Molecular FormulaC20H14GdN4
Molecular Weight468.62 g/mol
Exact Mass469.05
IUPAC Name3-deuterio-21,22-dihydroporphyrin;gadolinium
SMILES[2H]c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3.[Gd]
InChIInChI=1S/C20H14N4.Gd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12,21-22H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;/i1D;
InChIKeyYNUKZYXCWDCABF-NTODGFBASA-N
XLogP4.66
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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azanide;cobalt(2+);21,22-dihydroporphyrin
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bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
disodium;21,22-dihydroporphyrin;hydride
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dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;iron
CID 175545548
21,22-dihydroporphyrin;ethene
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21,23-dihydroporphyrin;trihydrochloride
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CID 88628527

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-21,22-dihydroporphyrin;gadolinium?
The IUPAC name of 3-deuterio-21,22-dihydroporphyrin;gadolinium (CID 160863807) is 3-deuterio-21,22-dihydroporphyrin;gadolinium.
What is the SMILES notation for 3-deuterio-21,22-dihydroporphyrin;gadolinium?
The canonical SMILES for 3-deuterio-21,22-dihydroporphyrin;gadolinium is [2H]c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3.[Gd].
What is the InChIKey of 3-deuterio-21,22-dihydroporphyrin;gadolinium?
The InChIKey is YNUKZYXCWDCABF-NTODGFBASA-N. The full InChI is InChI=1S/C20H14N4.Gd/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12,21-22H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;/i1D;.
What are the key properties of 3-deuterio-21,22-dihydroporphyrin;gadolinium?
3-deuterio-21,22-dihydroporphyrin;gadolinium has a molecular weight of 468.62 g/mol, XLogP of 4.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-21,22-dihydroporphyrin;gadolinium is sourced from PubChem (CID 160863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).