21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene

C26H16Br4FeN4 — CID 175496052

IUPAC21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene
SMILESBrc1ccc(Br)c(Br)c1Br.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Fe]
InChIInChI=1S/C20H14N4.C6H2Br4.Fe/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;7-3-1-2-4(8)6(10)5(3)9;/h1-12,21-22H;1-2H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyGIYKSGCESMWJLZ-IAULSPAKSA-N
MW759.90 g/mol
LogP9.39
Rot. Bonds

About 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene

21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene (PubChem CID 175496052) has the molecular formula C26H16Br4FeN4 and a molecular weight of 759.90 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene.

Molecular Properties

Compound Name21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene
PubChem CID175496052
Molecular FormulaC26H16Br4FeN4
Molecular Weight759.90 g/mol
Exact Mass755.75
IUPAC Name21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene
SMILESBrc1ccc(Br)c(Br)c1Br.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Fe]
InChIInChI=1S/C20H14N4.C6H2Br4.Fe/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;7-3-1-2-4(8)6(10)5(3)9;/h1-12,21-22H;1-2H;/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;
InChIKeyGIYKSGCESMWJLZ-IAULSPAKSA-N
XLogP9.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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;iron;1,2,3,4-tetrabromobenzene?
The IUPAC name of 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene (CID 175496052) is 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene.
What is the SMILES notation for 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene?
The canonical SMILES for 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene is Brc1ccc(Br)c(Br)c1Br.C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Fe].
What is the InChIKey of 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene?
The InChIKey is GIYKSGCESMWJLZ-IAULSPAKSA-N. The full InChI is InChI=1S/C20H14N4.C6H2Br4.Fe/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;7-3-1-2-4(8)6(10)5(3)9;/h1-12,21-22H;1-2H;/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;iron;1,2,3,4-tetrabromobenzene?
21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene has a molecular weight of 759.90 g/mol, XLogP of 9.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene is sourced from PubChem (CID 175496052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).