3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid

C108H92BBr8F9IN3O19S3 — CID 163649809

IUPAC3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid
SMILESC.C.C.C.Cc1cc(Br)c2c(c1)oc1c(Br)cc(O)cc12.Cc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(O)c(-c2cc(O)cc(Br)c2)c(Br)c1.Cc1cc(O)c(B(O)O)c(Br)c1.O=S(=O)(O)C(F)(F)F.Oc1cc(Br)cc(I)c1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H27F3N2O4S.C14H7Br2F3O4S.C13H8Br2O2.C13H10Br2O2.C12H11N.C7H8BBrO3.C6H4BrIO.CHF3O3S.4CH4/c1-26-22-33(42(27-14-6-2-7-15-27)28-16-8-3-9-17-28)36-32-24-31(47-48(44,45)38(39,40)41)25-34(37(32)46-35(36)23-26)43(29-18-10-4-11-19-29)30-20-12-5-13-21-30;1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6;1-6-2-9(14)12-8-4-7(16)5-10(15)13(8)17-11(12)3-6;1-7-2-11(15)13(12(17)3-7)8-4-9(14)6-10(16)5-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-2-5(9)7(8(11)12)6(10)3-4;7-4-1-5(8)3-6(9)2-4;2-1(3,4)8(5,6)7;;;;/h2-25H,1H3;2-5H,1H3;2-5,16H,1H3;2-6,16-17H,1H3;1-10,13H;2-3,10-12H,1H3;1-3,9H;(H,5,6,7);4*1H4
InChIKeyILHLTMUODVALSM-UHFFFAOYSA-N
MW2780.06 g/mol
LogP35.70
Rot. Bonds14

About 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid

3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid (PubChem CID 163649809) has the molecular formula C108H92BBr8F9IN3O19S3 and a molecular weight of 2780.06 g/mol. Its IUPAC name is 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid
PubChem CID163649809
Molecular FormulaC108H92BBr8F9IN3O19S3
Molecular Weight2780.06 g/mol
Exact Mass2770.79
IUPAC Name3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid
SMILESC.C.C.C.Cc1cc(Br)c2c(c1)oc1c(Br)cc(O)cc12.Cc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(O)c(-c2cc(O)cc(Br)c2)c(Br)c1.Cc1cc(O)c(B(O)O)c(Br)c1.O=S(=O)(O)C(F)(F)F.Oc1cc(Br)cc(I)c1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C38H27F3N2O4S.C14H7Br2F3O4S.C13H8Br2O2.C13H10Br2O2.C12H11N.C7H8BBrO3.C6H4BrIO.CHF3O3S.4CH4/c1-26-22-33(42(27-14-6-2-7-15-27)28-16-8-3-9-17-28)36-32-24-31(47-48(44,45)38(39,40)41)25-34(37(32)46-35(36)23-26)43(29-18-10-4-11-19-29)30-20-12-5-13-21-30;1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6;1-6-2-9(14)12-8-4-7(16)5-10(15)13(8)17-11(12)3-6;1-7-2-11(15)13(12(17)3-7)8-4-9(14)6-10(16)5-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-2-5(9)7(8(11)12)6(10)3-4;7-4-1-5(8)3-6(9)2-4;2-1(3,4)8(5,6)7;;;;/h2-25H,1H3;2-5H,1H3;2-5,16H,1H3;2-6,16-17H,1H3;1-10,13H;2-3,10-12H,1H3;1-3,9H;(H,5,6,7);4*1H4
InChIKeyILHLTMUODVALSM-UHFFFAOYSA-N
XLogP35.70
TPSA340.65 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002780.06
LogP ≤ 535.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid with MolForge

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Related Compounds

(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 162473505
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[4-bromo-8-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 159227011
1-bromo-4-methylbenzene;methane;4-methyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;4-[4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino]phenol;tribromoborane;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
CID 161012089
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311612
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
4-tert-butyl-N-(4-tert-butylphenyl)aniline;(23-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-9-yl) trifluoromethanesulfonate;9-N,9-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 159352216
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
[6,10-bis(N-phenylanilino)naphtho[1,2-b][1]benzothiol-8-yl] trifluoromethanesulfonate
CID 162473604
4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159104775
[4-(N-dibenzofuran-3-ylanilino)-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311659
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-methylaniline;4-(4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)anilino)phenol;trifluoromethylsulfonylperoxy trifluoromethanesulfonate
CID 157101814

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid?
The IUPAC name of 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid (CID 163649809) is 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid?
The canonical SMILES for 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid is C.C.C.C.Cc1cc(Br)c2c(c1)oc1c(Br)cc(O)cc12.Cc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(N(c2ccccc2)c2ccccc2)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cc(OS(=O)(=O)C(F)(F)F)cc12.Cc1cc(O)c(-c2cc(O)cc(Br)c2)c(Br)c1.Cc1cc(O)c(B(O)O)c(Br)c1.O=S(=O)(O)C(F)(F)F.Oc1cc(Br)cc(I)c1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid?
The InChIKey is ILHLTMUODVALSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F3N2O4S.C14H7Br2F3O4S.C13H8Br2O2.C13H10Br2O2.C12H11N.C7H8BBrO3.C6H4BrIO.CHF3O3S.4CH4/c1-26-22-33(42(27-14-6-2-7-15-27)28-16-8-3-9-17-28)36-32-24-31(47-48(44,45)38(39,40)41)25-34(37(32)46-35(36)23-26)43(29-18-10-4-11-19-29)30-20-12-5-13-21-30;1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6;1-6-2-9(14)12-8-4-7(16)5-10(15)13(8)17-11(12)3-6;1-7-2-11(15)13(12(17)3-7)8-4-9(14)6-10(16)5-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-2-5(9)7(8(11)12)6(10)3-4;7-4-1-5(8)3-6(9)2-4;2-1(3,4)8(5,6)7;;;;/h2-25H,1H3;2-5H,1H3;2-5,16H,1H3;2-6,16-17H,1H3;1-10,13H;2-3,10-12H,1H3;1-3,9H;(H,5,6,7);4*1H4.
What are the key properties of 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid?
3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid has a molecular weight of 2780.06 g/mol, XLogP of 35.70, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid is sourced from PubChem (CID 163649809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).