21,22-dihydroporphyrin;oxolane;zinc

C24H22N4OZn — CID 174913357

IUPAC21,22-dihydroporphyrin;oxolane;zinc
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1CCOC1.[Zn]
InChIInChI=1S/C20H14N4.C4H8O.Zn/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;1-2-4-5-3-1;/h1-12,21-22H;1-4H2;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyLBDQPKCROLFGAJ-IAULSPAKSA-N
MW447.86 g/mol
LogP5.45
Rot. Bonds

About 21,22-dihydroporphyrin;oxolane;zinc

21,22-dihydroporphyrin;oxolane;zinc (PubChem CID 174913357) has the molecular formula C24H22N4OZn and a molecular weight of 447.86 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;oxolane;zinc.

Molecular Properties

Compound Name21,22-dihydroporphyrin;oxolane;zinc
PubChem CID174913357
Molecular FormulaC24H22N4OZn
Molecular Weight447.86 g/mol
Exact Mass446.11
IUPAC Name21,22-dihydroporphyrin;oxolane;zinc
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1CCOC1.[Zn]
InChIInChI=1S/C20H14N4.C4H8O.Zn/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;1-2-4-5-3-1;/h1-12,21-22H;1-4H2;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyLBDQPKCROLFGAJ-IAULSPAKSA-N
XLogP5.45
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
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CID 175060320
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
21,22-dihydroporphyrin;2-methylpropane;zinc
CID 88761237
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
CID 88628527
CID 88628527
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
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CID 71270819
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CID 175091649

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;oxolane;zinc?
The IUPAC name of 21,22-dihydroporphyrin;oxolane;zinc (CID 174913357) is 21,22-dihydroporphyrin;oxolane;zinc.
What is the SMILES notation for 21,22-dihydroporphyrin;oxolane;zinc?
The canonical SMILES for 21,22-dihydroporphyrin;oxolane;zinc is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C1CCOC1.[Zn].
What is the InChIKey of 21,22-dihydroporphyrin;oxolane;zinc?
The InChIKey is LBDQPKCROLFGAJ-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C4H8O.Zn/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;1-2-4-5-3-1;/h1-12,21-22H;1-4H2;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;.
What are the key properties of 21,22-dihydroporphyrin;oxolane;zinc?
21,22-dihydroporphyrin;oxolane;zinc has a molecular weight of 447.86 g/mol, XLogP of 5.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;oxolane;zinc is sourced from PubChem (CID 174913357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).