(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

C98H64Br6ClF3N10O11 — CID 161483333

IUPAC(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
SMILESCOC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(C(F)(F)F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(Cl)cc1.Cc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)c3nc4ccccc4nc23)c1.Cc1cccc(C(=O)Oc2c(C)cc(Br)c3nc4ccccc4nc23)c1
InChIInChI=1S/C21H14Br2N2O2.C21H12BrF3N2O2.C21H15BrN2O2.C20H12BrClN2O2.C15H11BrN2O3/c1-11-7-12(2)9-13(8-11)21(26)27-20-15(23)10-14(22)18-19(20)25-17-6-4-3-5-16(17)24-18;1-11-10-14(22)17-18(27-16-5-3-2-4-15(16)26-17)19(11)29-20(28)12-6-8-13(9-7-12)21(23,24)25;1-12-6-5-7-14(10-12)21(25)26-20-13(2)11-15(22)18-19(20)24-17-9-4-3-8-16(17)23-18;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;1-8-7-9(16)12-13(14(8)21-15(19)20-2)18-11-6-4-3-5-10(11)17-12/h3-10H,1-2H3;2-10H,1H3;3-11H,1-2H3;2-10H,1H3;3-7H,1-2H3
InChIKeyWEQPOJVCZLTGDY-UHFFFAOYSA-N
MW2129.52 g/mol
LogP27.34
Rot. Bonds9

About (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

(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 (PubChem CID 161483333) has the molecular formula C98H64Br6ClF3N10O11 and a molecular weight of 2129.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161483333
Molecular FormulaC98H64Br6ClF3N10O11
Molecular Weight2129.52 g/mol
Exact Mass2121.95
IUPAC Name(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
SMILESCOC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(C(F)(F)F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(Cl)cc1.Cc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)c3nc4ccccc4nc23)c1.Cc1cccc(C(=O)Oc2c(C)cc(Br)c3nc4ccccc4nc23)c1
InChIInChI=1S/C21H14Br2N2O2.C21H12BrF3N2O2.C21H15BrN2O2.C20H12BrClN2O2.C15H11BrN2O3/c1-11-7-12(2)9-13(8-11)21(26)27-20-15(23)10-14(22)18-19(20)25-17-6-4-3-5-16(17)24-18;1-11-10-14(22)17-18(27-16-5-3-2-4-15(16)26-17)19(11)29-20(28)12-6-8-13(9-7-12)21(23,24)25;1-12-6-5-7-14(10-12)21(25)26-20-13(2)11-15(22)18-19(20)24-17-9-4-3-8-16(17)23-18;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;1-8-7-9(16)12-13(14(8)21-15(19)20-2)18-11-6-4-3-5-10(11)17-12/h3-10H,1-2H3;2-10H,1H3;3-11H,1-2H3;2-10H,1H3;3-7H,1-2H3
InChIKeyWEQPOJVCZLTGDY-UHFFFAOYSA-N
XLogP27.34
TPSA269.63 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.52
LogP ≤ 527.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(C(F)(F)F)cc1.Cc1cc(Br)c2nc3ccccc3nc2c1OC(=O)c1ccc(Cl)cc1.Cc1cc(C)cc(C(=O)Oc2c(Br)cc(Br)c3nc4ccccc4nc23)c1.Cc1cccc(C(=O)Oc2c(C)cc(Br)c3nc4ccccc4nc23)c1.
What is the InChIKey of (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?
The InChIKey is WEQPOJVCZLTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O2.C21H12BrF3N2O2.C21H15BrN2O2.C20H12BrClN2O2.C15H11BrN2O3/c1-11-7-12(2)9-13(8-11)21(26)27-20-15(23)10-14(22)18-19(20)25-17-6-4-3-5-16(17)24-18;1-11-10-14(22)17-18(27-16-5-3-2-4-15(16)26-17)19(11)29-20(28)12-6-8-13(9-7-12)21(23,24)25;1-12-6-5-7-14(10-12)21(25)26-20-13(2)11-15(22)18-19(20)24-17-9-4-3-8-16(17)23-18;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;1-8-7-9(16)12-13(14(8)21-15(19)20-2)18-11-6-4-3-5-10(11)17-12/h3-10H,1-2H3;2-10H,1H3;3-11H,1-2H3;2-10H,1H3;3-7H,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 2129.52 g/mol, XLogP of 27.34, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161483333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).