2-(bromomethyl)porphyrin

C21H13BrN4 — CID 66692696

IUPAC2-(bromomethyl)porphyrin
SMILESBrCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C21H13BrN4/c22-12-13-7-20-10-18-4-3-16(24-18)8-14-1-2-15(23-14)9-17-5-6-19(25-17)11-21(13)26-20/h1-11H,12H2/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-
InChIKeyFUZCSLSBILWURK-YLHWRNOOSA-N
MW401.27 g/mol
LogP4.34
Rot. Bonds1

About 2-(bromomethyl)porphyrin

2-(bromomethyl)porphyrin (PubChem CID 66692696) has the molecular formula C21H13BrN4 and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-(bromomethyl)porphyrin.

Molecular Properties

Compound Name2-(bromomethyl)porphyrin
PubChem CID66692696
Molecular FormulaC21H13BrN4
Molecular Weight401.27 g/mol
Exact Mass400.03
IUPAC Name2-(bromomethyl)porphyrin
SMILESBrCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C21H13BrN4/c22-12-13-7-20-10-18-4-3-16(24-18)8-14-1-2-15(23-14)9-17-5-6-19(25-17)11-21(13)26-20/h1-11H,12H2/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-
InChIKeyFUZCSLSBILWURK-YLHWRNOOSA-N
XLogP4.34
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)porphyrin?
The IUPAC name of 2-(bromomethyl)porphyrin (CID 66692696) is 2-(bromomethyl)porphyrin.
What is the SMILES notation for 2-(bromomethyl)porphyrin?
The canonical SMILES for 2-(bromomethyl)porphyrin is BrCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-(bromomethyl)porphyrin?
The InChIKey is FUZCSLSBILWURK-YLHWRNOOSA-N. The full InChI is InChI=1S/C21H13BrN4/c22-12-13-7-20-10-18-4-3-16(24-18)8-14-1-2-15(23-14)9-17-5-6-19(25-17)11-21(13)26-20/h1-11H,12H2/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-.
What are the key properties of 2-(bromomethyl)porphyrin?
2-(bromomethyl)porphyrin has a molecular weight of 401.27 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)porphyrin is sourced from PubChem (CID 66692696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).