1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin

C20H14Br2N4 — CID 172746201

IUPAC1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
SMILES[2H]C1C(Br)=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC1(Br)N2)C=C3
InChIInChI=1S/C20H14Br2N4/c21-18-11-20(22)10-17-6-5-15(25-17)8-13-2-1-12(23-13)7-14-3-4-16(24-14)9-19(18)26-20/h1-10,23,26H,11H2/i11D
InChIKeyJTJQJHANBAJBQA-WORMITQPSA-N
MW471.17 g/mol
LogP3.07
Rot. Bonds

About 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin

1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin (PubChem CID 172746201) has the molecular formula C20H14Br2N4 and a molecular weight of 471.17 g/mol. Its IUPAC name is 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin.

Molecular Properties

Compound Name1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
PubChem CID172746201
Molecular FormulaC20H14Br2N4
Molecular Weight471.17 g/mol
Exact Mass468.96
IUPAC Name1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
SMILES[2H]C1C(Br)=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC1(Br)N2)C=C3
InChIInChI=1S/C20H14Br2N4/c21-18-11-20(22)10-17-6-5-15(25-17)8-13-2-1-12(23-13)7-14-3-4-16(24-14)9-19(18)26-20/h1-10,23,26H,11H2/i11D
InChIKeyJTJQJHANBAJBQA-WORMITQPSA-N
XLogP3.07
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 53.07
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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Related Compounds

2,4-Dibromodeuteroporphyrin
CID 129657905
1-fluoro-21,23-dihydro-2H-porphyrin
CID 154001382
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.16,9.112,15]tetracosa-1(21),2(24),3,5,7,9,11,13,15,17,19-undecaene
CID 85612129
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.16,9.110,13]tetracosa-1,3,5(24),6(23),7,9,11,13,15,17,19-undecaene
CID 85612130
21,22,23,24-Tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16(22),17,19-undecaene
CID 176430936
22H-corrin
CID 12304000
CID 66625695
CID 66625695
5-Bromoporphyrin
CID 67151953
2,12-Dibromoporphyrin
CID 69027224
CID 69297646
CID 69297646
7,12-Dibromo-2-deuterioporphyrin;ZINC
CID 87959625
1-bromo-21,23-dihydro-2H-porphyrin
CID 151171446

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin?
The IUPAC name of 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin (CID 172746201) is 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin.
What is the SMILES notation for 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin?
The canonical SMILES for 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin is [2H]C1C(Br)=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC1(Br)N2)C=C3.
What is the InChIKey of 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin?
The InChIKey is JTJQJHANBAJBQA-WORMITQPSA-N. The full InChI is InChI=1S/C20H14Br2N4/c21-18-11-20(22)10-17-6-5-15(25-17)8-13-2-1-12(23-13)7-14-3-4-16(24-14)9-19(18)26-20/h1-10,23,26H,11H2/i11D.
What are the key properties of 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin?
1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin has a molecular weight of 471.17 g/mol, XLogP of 3.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin is sourced from PubChem (CID 172746201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).