1-bromo-21,23-dihydro-2H-porphyrin

C20H15BrN4 — CID 151171446

IUPAC1-bromo-21,23-dihydro-2H-porphyrin
SMILESBrC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C20H15BrN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2
InChIKeyNCJBWIBRAGEHBH-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.35
Rot. Bonds

About 1-bromo-21,23-dihydro-2H-porphyrin

1-bromo-21,23-dihydro-2H-porphyrin (PubChem CID 151171446) has the molecular formula C20H15BrN4 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-bromo-21,23-dihydro-2H-porphyrin.

Molecular Properties

Compound Name1-bromo-21,23-dihydro-2H-porphyrin
PubChem CID151171446
Molecular FormulaC20H15BrN4
Molecular Weight391.27 g/mol
Exact Mass390.05
IUPAC Name1-bromo-21,23-dihydro-2H-porphyrin
SMILESBrC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C20H15BrN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2
InChIKeyNCJBWIBRAGEHBH-UHFFFAOYSA-N
XLogP2.35
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-21,23-dihydro-2H-porphyrin?
The IUPAC name of 1-bromo-21,23-dihydro-2H-porphyrin (CID 151171446) is 1-bromo-21,23-dihydro-2H-porphyrin.
What is the SMILES notation for 1-bromo-21,23-dihydro-2H-porphyrin?
The canonical SMILES for 1-bromo-21,23-dihydro-2H-porphyrin is BrC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3.
What is the InChIKey of 1-bromo-21,23-dihydro-2H-porphyrin?
The InChIKey is NCJBWIBRAGEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2.
What are the key properties of 1-bromo-21,23-dihydro-2H-porphyrin?
1-bromo-21,23-dihydro-2H-porphyrin has a molecular weight of 391.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-21,23-dihydro-2H-porphyrin is sourced from PubChem (CID 151171446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).