12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin

C21H12BrF3N4O — CID 162622094

IUPAC12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin
SMILESFC(F)(F)Oc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2Br
InChIInChI=1S/C21H12BrF3N4O/c22-17-10-16-9-14-4-3-12(27-14)7-11-1-2-13(26-11)8-15-5-6-18(28-15)20(19(17)29-16)30-21(23,24)25/h1-10,26,28H/b11-7-,12-7-,13-8-,14-9-,15-8-,16-9-,20-18+,20-19+
InChIKeyMYDAMKWZYVPRIB-JFPRGAJNSA-N
MW473.25 g/mol
LogP6.28
Rot. Bonds1

About 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin

12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin (PubChem CID 162622094) has the molecular formula C21H12BrF3N4O and a molecular weight of 473.25 g/mol. Its IUPAC name is 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin
PubChem CID162622094
Molecular FormulaC21H12BrF3N4O
Molecular Weight473.25 g/mol
Exact Mass472.01
IUPAC Name12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin
SMILESFC(F)(F)Oc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2Br
InChIInChI=1S/C21H12BrF3N4O/c22-17-10-16-9-14-4-3-12(27-14)7-11-1-2-13(26-11)8-15-5-6-18(28-15)20(19(17)29-16)30-21(23,24)25/h1-10,26,28H/b11-7-,12-7-,13-8-,14-9-,15-8-,16-9-,20-18+,20-19+
InChIKeyMYDAMKWZYVPRIB-JFPRGAJNSA-N
XLogP6.28
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin?
The IUPAC name of 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin (CID 162622094) is 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin.
What is the SMILES notation for 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin?
The canonical SMILES for 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin is FC(F)(F)Oc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2Br.
What is the InChIKey of 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin?
The InChIKey is MYDAMKWZYVPRIB-JFPRGAJNSA-N. The full InChI is InChI=1S/C21H12BrF3N4O/c22-17-10-16-9-14-4-3-12(27-14)7-11-1-2-13(26-11)8-15-5-6-18(28-15)20(19(17)29-16)30-21(23,24)25/h1-10,26,28H/b11-7-,12-7-,13-8-,14-9-,15-8-,16-9-,20-18+,20-19+.
What are the key properties of 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin?
12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin has a molecular weight of 473.25 g/mol, XLogP of 6.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-10-(trifluoromethoxy)-21,22-dihydroporphyrin is sourced from PubChem (CID 162622094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).