21,22-dihydroporphyrin;2-methylpropane;zinc

C24H23N4Zn- — CID 88761237

IUPAC21,22-dihydroporphyrin;2-methylpropane;zinc
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C[C-](C)C.[Zn]
InChIInChI=1S/C20H14N4.C4H9.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;1-4(2)3;/h1-12,21-22H;1-3H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyYKUSFTYURMNHHO-IAULSPAKSA-N
MW432.87 g/mol
LogP6.27
Rot. Bonds

About 21,22-dihydroporphyrin;2-methylpropane;zinc

21,22-dihydroporphyrin;2-methylpropane;zinc (PubChem CID 88761237) has the molecular formula C24H23N4Zn- and a molecular weight of 432.87 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;2-methylpropane;zinc.

Molecular Properties

Compound Name21,22-dihydroporphyrin;2-methylpropane;zinc
PubChem CID88761237
Molecular FormulaC24H23N4Zn-
Molecular Weight432.87 g/mol
Exact Mass431.12
IUPAC Name21,22-dihydroporphyrin;2-methylpropane;zinc
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C[C-](C)C.[Zn]
InChIInChI=1S/C20H14N4.C4H9.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;1-4(2)3;/h1-12,21-22H;1-3H3;/q;-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyYKUSFTYURMNHHO-IAULSPAKSA-N
XLogP6.27
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.87
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;2-methylpropane;zinc?
The IUPAC name of 21,22-dihydroporphyrin;2-methylpropane;zinc (CID 88761237) is 21,22-dihydroporphyrin;2-methylpropane;zinc.
What is the SMILES notation for 21,22-dihydroporphyrin;2-methylpropane;zinc?
The canonical SMILES for 21,22-dihydroporphyrin;2-methylpropane;zinc is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.C[C-](C)C.[Zn].
What is the InChIKey of 21,22-dihydroporphyrin;2-methylpropane;zinc?
The InChIKey is YKUSFTYURMNHHO-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C4H9.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;1-4(2)3;/h1-12,21-22H;1-3H3;/q;-1;/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;2-methylpropane;zinc?
21,22-dihydroporphyrin;2-methylpropane;zinc has a molecular weight of 432.87 g/mol, XLogP of 6.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;2-methylpropane;zinc is sourced from PubChem (CID 88761237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).