3-bromo-2-methyl-21,22-dihydroporphyrin

C21H15BrN4 — CID 154016729

IUPAC3-bromo-2-methyl-21,22-dihydroporphyrin
SMILESCc1c(Br)c2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C21H15BrN4/c1-12-19-10-17-6-4-15(24-17)8-13-2-3-14(23-13)9-16-5-7-18(25-16)11-20(26-19)21(12)22/h2-11,25-26H,1H3/b13-8-,14-9-,15-8-,16-9-,17-10-,18-11-,19-10-,20-11-
InChIKeyOWCLTPCQWROYNP-HORAPOCDSA-N
MW403.28 g/mol
LogP5.73
Rot. Bonds

About 3-bromo-2-methyl-21,22-dihydroporphyrin

3-bromo-2-methyl-21,22-dihydroporphyrin (PubChem CID 154016729) has the molecular formula C21H15BrN4 and a molecular weight of 403.28 g/mol. Its IUPAC name is 3-bromo-2-methyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name3-bromo-2-methyl-21,22-dihydroporphyrin
PubChem CID154016729
Molecular FormulaC21H15BrN4
Molecular Weight403.28 g/mol
Exact Mass402.05
IUPAC Name3-bromo-2-methyl-21,22-dihydroporphyrin
SMILESCc1c(Br)c2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C21H15BrN4/c1-12-19-10-17-6-4-15(24-17)8-13-2-3-14(23-13)9-16-5-7-18(25-16)11-20(26-19)21(12)22/h2-11,25-26H,1H3/b13-8-,14-9-,15-8-,16-9-,17-10-,18-11-,19-10-,20-11-
InChIKeyOWCLTPCQWROYNP-HORAPOCDSA-N
XLogP5.73
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-21,22-dihydroporphyrin
CID 152743455
21,22-dihydroporphyrin;iron;1,2,3,4-tetrabromobenzene
CID 175496052
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
21,22-dihydroporphyrin;ethene
CID 158658158
azane;21,22-dihydroporphyrin;iron
CID 175545548
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
azane;21,22-dihydroporphyrin;zinc
CID 175189190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-21,22-dihydroporphyrin?
The IUPAC name of 3-bromo-2-methyl-21,22-dihydroporphyrin (CID 154016729) is 3-bromo-2-methyl-21,22-dihydroporphyrin.
What is the SMILES notation for 3-bromo-2-methyl-21,22-dihydroporphyrin?
The canonical SMILES for 3-bromo-2-methyl-21,22-dihydroporphyrin is Cc1c(Br)c2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.
What is the InChIKey of 3-bromo-2-methyl-21,22-dihydroporphyrin?
The InChIKey is OWCLTPCQWROYNP-HORAPOCDSA-N. The full InChI is InChI=1S/C21H15BrN4/c1-12-19-10-17-6-4-15(24-17)8-13-2-3-14(23-13)9-16-5-7-18(25-16)11-20(26-19)21(12)22/h2-11,25-26H,1H3/b13-8-,14-9-,15-8-,16-9-,17-10-,18-11-,19-10-,20-11-.
What are the key properties of 3-bromo-2-methyl-21,22-dihydroporphyrin?
3-bromo-2-methyl-21,22-dihydroporphyrin has a molecular weight of 403.28 g/mol, XLogP of 5.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-21,22-dihydroporphyrin is sourced from PubChem (CID 154016729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).