21,22-dihydroporphyrin;iodobenzene;palladium

C44H30I4N4Pd-4 — CID 175355296

IUPAC21,22-dihydroporphyrin;iodobenzene;palladium
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.[Pd]
InChIInChI=1S/C20H14N4.4C6H4I.Pd/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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyWNFJNXMAPKHBLZ-UCQNTEORSA-N
MW1228.79 g/mol
LogP13.02
Rot. Bonds

About 21,22-dihydroporphyrin;iodobenzene;palladium

21,22-dihydroporphyrin;iodobenzene;palladium (PubChem CID 175355296) has the molecular formula C44H30I4N4Pd-4 and a molecular weight of 1228.79 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;iodobenzene;palladium.

Molecular Properties

Compound Name21,22-dihydroporphyrin;iodobenzene;palladium
PubChem CID175355296
Molecular FormulaC44H30I4N4Pd-4
Molecular Weight1228.79 g/mol
Exact Mass1227.77
IUPAC Name21,22-dihydroporphyrin;iodobenzene;palladium
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.[Pd]
InChIInChI=1S/C20H14N4.4C6H4I.Pd/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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-1;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;;
InChIKeyWNFJNXMAPKHBLZ-UCQNTEORSA-N
XLogP13.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.79
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175757831
CID 175757831
chlorobenzene;cobalt;21,22-dihydroporphyrin
CID 174714890
21,22-dihydroporphyrin;phenol;zinc
CID 172832768
21,22-dihydroporphyrin;phenol;zirconium(4+)
CID 175004508
21,22-dihydroporphyrin;iron;phenol
CID 175513921
benzene;21,22-dihydroporphyrin;platinum(4+)
CID 174947967
benzoic acid;21,22-dihydroporphyrin;palladium
CID 175116406
cobalt;21,22-dihydroporphyrin;4H-pyridin-4-ide
CID 175333023
zinc 21,22-dihydroporphyrin
CID 21123910
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
disodium;21,22-dihydroporphyrin;hydride
CID 174339672

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;iodobenzene;palladium?
The IUPAC name of 21,22-dihydroporphyrin;iodobenzene;palladium (CID 175355296) is 21,22-dihydroporphyrin;iodobenzene;palladium.
What is the SMILES notation for 21,22-dihydroporphyrin;iodobenzene;palladium?
The canonical SMILES for 21,22-dihydroporphyrin;iodobenzene;palladium is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.Ic1cc[c-]cc1.[Pd].
What is the InChIKey of 21,22-dihydroporphyrin;iodobenzene;palladium?
The InChIKey is WNFJNXMAPKHBLZ-UCQNTEORSA-N. The full InChI is InChI=1S/C20H14N4.4C6H4I.Pd/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;4*7-6-4-2-1-3-5-6;/h1-12,21-22H;4*2-5H;/q;4*-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;iodobenzene;palladium?
21,22-dihydroporphyrin;iodobenzene;palladium has a molecular weight of 1228.79 g/mol, XLogP of 13.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;iodobenzene;palladium is sourced from PubChem (CID 175355296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).