(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate

C171H121Br11Cl3F4N21O20 — CID 159748369

IUPAC(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(Cl)(Cl)Cl.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(F)(F)F.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)N(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1cccc(Br)c1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H12Br2N2O2.C20H12BrFN2O2.C20H13BrN2O2.2C17H15BrN2O2.C16H14BrN3O2.C16H13BrN2O2.C15H8BrCl3N2O2.C15H8BrF3N2O2.C15H11BrN2O2/c1-11-9-14(22)17-18(24-16-8-3-2-7-15(16)23-17)19(11)26-20(25)12-5-4-6-13(21)10-12;1-11-10-14(21)17-18(24-16-5-3-2-4-15(16)23-17)19(11)26-20(25)12-6-8-13(22)9-7-12;1-12-11-14(21)17-18(23-16-10-6-5-9-15(16)22-17)19(12)25-20(24)13-7-3-2-4-8-13;1-9(2)17(21)22-16-10(3)8-11(18)14-15(16)20-13-7-5-4-6-12(13)19-14;1-3-6-14(21)22-17-10(2)9-11(18)15-16(17)20-13-8-5-4-7-12(13)19-15;1-9-8-10(17)13-14(15(9)22-16(21)20(2)3)19-12-7-5-4-6-11(12)18-13;1-3-13(20)21-16-9(2)8-10(17)14-15(16)19-12-7-5-4-6-11(12)18-14;2*1-7-6-8(16)11-12(13(7)23-14(22)15(17,18)19)21-10-5-3-2-4-9(10)20-11;1-8-7-10(16)13-14(15(8)20-9(2)19)18-12-6-4-3-5-11(12)17-13/h2*2-10H,1H3;2-11H,1H3;4-9H,1-3H3;4-5,7-9H,3,6H2,1-2H3;4-8H,1-3H3;4-8H,3H2,1-2H3;2*2-6H,1H3;3-7H,1-2H3
InChIKeyNDILIGOMZFOTPZ-UHFFFAOYSA-N
MW3851.27 g/mol
LogP46.41
Rot. Bonds17

About (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate

(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 159748369) has the molecular formula C171H121Br11Cl3F4N21O20 and a molecular weight of 3851.27 g/mol. Its IUPAC name is (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate
PubChem CID159748369
Molecular FormulaC171H121Br11Cl3F4N21O20
Molecular Weight3851.27 g/mol
Exact Mass3836.91
IUPAC Name(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(Cl)(Cl)Cl.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(F)(F)F.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)N(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1cccc(Br)c1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H12Br2N2O2.C20H12BrFN2O2.C20H13BrN2O2.2C17H15BrN2O2.C16H14BrN3O2.C16H13BrN2O2.C15H8BrCl3N2O2.C15H8BrF3N2O2.C15H11BrN2O2/c1-11-9-14(22)17-18(24-16-8-3-2-7-15(16)23-17)19(11)26-20(25)12-5-4-6-13(21)10-12;1-11-10-14(21)17-18(24-16-5-3-2-4-15(16)23-17)19(11)26-20(25)12-6-8-13(22)9-7-12;1-12-11-14(21)17-18(23-16-10-6-5-9-15(16)22-17)19(12)25-20(24)13-7-3-2-4-8-13;1-9(2)17(21)22-16-10(3)8-11(18)14-15(16)20-13-7-5-4-6-12(13)19-14;1-3-6-14(21)22-17-10(2)9-11(18)15-16(17)20-13-8-5-4-7-12(13)19-15;1-9-8-10(17)13-14(15(9)22-16(21)20(2)3)19-12-7-5-4-6-11(12)18-13;1-3-13(20)21-16-9(2)8-10(17)14-15(16)19-12-7-5-4-6-11(12)18-14;2*1-7-6-8(16)11-12(13(7)23-14(22)15(17,18)19)21-10-5-3-2-4-9(10)20-11;1-8-7-10(16)13-14(15(8)20-9(2)19)18-12-6-4-3-5-11(12)17-13/h2*2-10H,1H3;2-11H,1H3;4-9H,1-3H3;4-5,7-9H,3,6H2,1-2H3;4-8H,1-3H3;4-8H,3H2,1-2H3;2*2-6H,1H3;3-7H,1-2H3
InChIKeyNDILIGOMZFOTPZ-UHFFFAOYSA-N
XLogP46.41
TPSA524.04 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds17
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003851.27
LogP ≤ 546.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

(4-Bromo-2-methylphenazin-1-yl) 4-chlorobenzoate;(4-bromo-2-methylphenazin-1-yl) 3-methylbenzoate;(4-bromo-2-methylphenazin-1-yl) methyl carbonate;(4-bromo-2-methylphenazin-1-yl) 4-(trifluoromethyl)benzoate;(2,4-dibromophenazin-1-yl) 3,5-dimethylbenzoate
CID 161483333

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate (CID 159748369) is (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate is CC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.CCCC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(Cl)(Cl)Cl.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)C(F)(F)F.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)N(C)C.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1cccc(Br)c1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccccc1.
What is the InChIKey of (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is NDILIGOMZFOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2O2.C20H12BrFN2O2.C20H13BrN2O2.2C17H15BrN2O2.C16H14BrN3O2.C16H13BrN2O2.C15H8BrCl3N2O2.C15H8BrF3N2O2.C15H11BrN2O2/c1-11-9-14(22)17-18(24-16-8-3-2-7-15(16)23-17)19(11)26-20(25)12-5-4-6-13(21)10-12;1-11-10-14(21)17-18(24-16-5-3-2-4-15(16)23-17)19(11)26-20(25)12-6-8-13(22)9-7-12;1-12-11-14(21)17-18(23-16-10-6-5-9-15(16)22-17)19(12)25-20(24)13-7-3-2-4-8-13;1-9(2)17(21)22-16-10(3)8-11(18)14-15(16)20-13-7-5-4-6-12(13)19-14;1-3-6-14(21)22-17-10(2)9-11(18)15-16(17)20-13-8-5-4-7-12(13)19-15;1-9-8-10(17)13-14(15(9)22-16(21)20(2)3)19-12-7-5-4-6-11(12)18-13;1-3-13(20)21-16-9(2)8-10(17)14-15(16)19-12-7-5-4-6-11(12)18-14;2*1-7-6-8(16)11-12(13(7)23-14(22)15(17,18)19)21-10-5-3-2-4-9(10)20-11;1-8-7-10(16)13-14(15(8)20-9(2)19)18-12-6-4-3-5-11(12)17-13/h2*2-10H,1H3;2-11H,1H3;4-9H,1-3H3;4-5,7-9H,3,6H2,1-2H3;4-8H,1-3H3;4-8H,3H2,1-2H3;2*2-6H,1H3;3-7H,1-2H3.
What are the key properties of (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate?
(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 3851.27 g/mol, XLogP of 46.41, 17 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 159748369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).