21,22-dihydroporphyrin;1-propylsulfanylpropane

C26H28N4S — CID 159828087

IUPAC21,22-dihydroporphyrin;1-propylsulfanylpropane
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCSCCC
InChIInChI=1S/C20H14N4.C6H14S/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;1-3-5-7-6-4-2/h1-12,21-22H;3-6H2,1-2H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyBFYYXSCSFWZJJK-QDJBTJTOSA-N
MW428.61 g/mol
LogP7.20
Rot. Bonds4

About 21,22-dihydroporphyrin;1-propylsulfanylpropane

21,22-dihydroporphyrin;1-propylsulfanylpropane (PubChem CID 159828087) has the molecular formula C26H28N4S and a molecular weight of 428.61 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;1-propylsulfanylpropane.

Molecular Properties

Compound Name21,22-dihydroporphyrin;1-propylsulfanylpropane
PubChem CID159828087
Molecular FormulaC26H28N4S
Molecular Weight428.61 g/mol
Exact Mass428.20
IUPAC Name21,22-dihydroporphyrin;1-propylsulfanylpropane
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCSCCC
InChIInChI=1S/C20H14N4.C6H14S/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;1-3-5-7-6-4-2/h1-12,21-22H;3-6H2,1-2H3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyBFYYXSCSFWZJJK-QDJBTJTOSA-N
XLogP7.20
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azane;21,22-dihydroporphyrin;zinc
CID 175189190
21,22-dihydroporphyrin;ethene
CID 158658158
azane;21,22-dihydroporphyrin;iron
CID 175545548
21,22-dihydroporphyrin;2-methylpropane;zinc
CID 88761237
21,23-dihydroporphyrin;trihydrochloride
CID 172691359

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;1-propylsulfanylpropane?
The IUPAC name of 21,22-dihydroporphyrin;1-propylsulfanylpropane (CID 159828087) is 21,22-dihydroporphyrin;1-propylsulfanylpropane.
What is the SMILES notation for 21,22-dihydroporphyrin;1-propylsulfanylpropane?
The canonical SMILES for 21,22-dihydroporphyrin;1-propylsulfanylpropane is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCSCCC.
What is the InChIKey of 21,22-dihydroporphyrin;1-propylsulfanylpropane?
The InChIKey is BFYYXSCSFWZJJK-QDJBTJTOSA-N. The full InChI is InChI=1S/C20H14N4.C6H14S/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;1-3-5-7-6-4-2/h1-12,21-22H;3-6H2,1-2H3/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;1-propylsulfanylpropane?
21,22-dihydroporphyrin;1-propylsulfanylpropane has a molecular weight of 428.61 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;1-propylsulfanylpropane is sourced from PubChem (CID 159828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).