2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C114H114BBr2F4N3O10 — CID 160735951

IUPAC2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC(C)c1cc(-c2cc(F)ccc2OCC2CCCCC2COc2ccc(F)cc2-c2cc(C(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccccc3c3ccccc32)c1.Fc1ccc(OCC2CCCCC2COc2ccc(F)cc2Br)c(Br)c1
InChIInChI=1S/C62H56F2N2O4.C32H38BNO4.C20H20Br2F2O2/c1-37(2)41-29-51(61(67)57(31-41)65-53-21-11-7-17-45(53)46-18-8-12-22-54(46)65)49-33-43(63)25-27-59(49)69-35-39-15-5-6-16-40(39)36-70-60-28-26-44(64)34-50(60)52-30-42(38(3)4)32-58(62(52)68)66-55-23-13-9-19-47(55)48-20-10-14-24-56(48)66;1-21(2)22-19-25(33-37-31(3,4)32(5,6)38-33)30(36-29-17-11-12-18-35-29)28(20-22)34-26-15-9-7-13-23(26)24-14-8-10-16-27(24)34;21-17-9-15(23)5-7-19(17)25-11-13-3-1-2-4-14(13)12-26-20-8-6-16(24)10-18(20)22/h7-14,17-34,37-40,67-68H,5-6,15-16,35-36H2,1-4H3;7-10,13-16,19-21,29H,11-12,17-18H2,1-6H3;5-10,13-14H,1-4,11-12H2
InChIKeyRUYGUBNKQGXYGR-UHFFFAOYSA-N
MW1932.79 g/mol
LogP30.28
Rot. Bonds23

About 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 160735951) has the molecular formula C114H114BBr2F4N3O10 and a molecular weight of 1932.79 g/mol. Its IUPAC name is 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID160735951
Molecular FormulaC114H114BBr2F4N3O10
Molecular Weight1932.79 g/mol
Exact Mass1929.69
IUPAC Name2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC(C)c1cc(-c2cc(F)ccc2OCC2CCCCC2COc2ccc(F)cc2-c2cc(C(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccccc3c3ccccc32)c1.Fc1ccc(OCC2CCCCC2COc2ccc(F)cc2Br)c(Br)c1
InChIInChI=1S/C62H56F2N2O4.C32H38BNO4.C20H20Br2F2O2/c1-37(2)41-29-51(61(67)57(31-41)65-53-21-11-7-17-45(53)46-18-8-12-22-54(46)65)49-33-43(63)25-27-59(49)69-35-39-15-5-6-16-40(39)36-70-60-28-26-44(64)34-50(60)52-30-42(38(3)4)32-58(62(52)68)66-55-23-13-9-19-47(55)48-20-10-14-24-56(48)66;1-21(2)22-19-25(33-37-31(3,4)32(5,6)38-33)30(36-29-17-11-12-18-35-29)28(20-22)34-26-15-9-7-13-23(26)24-14-8-10-16-27(24)34;21-17-9-15(23)5-7-19(17)25-11-13-3-1-2-4-14(13)12-26-20-8-6-16(24)10-18(20)22/h7-14,17-34,37-40,67-68H,5-6,15-16,35-36H2,1-4H3;7-10,13-16,19-21,29H,11-12,17-18H2,1-6H3;5-10,13-14H,1-4,11-12H2
InChIKeyRUYGUBNKQGXYGR-UHFFFAOYSA-N
XLogP30.28
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001932.79
LogP ≤ 530.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 160735951) is 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC(C)c1cc(-c2cc(F)ccc2OCC2CCCCC2COc2ccc(F)cc2-c2cc(C(C)C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccccc3c3ccccc32)c1.Fc1ccc(OCC2CCCCC2COc2ccc(F)cc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is RUYGUBNKQGXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56F2N2O4.C32H38BNO4.C20H20Br2F2O2/c1-37(2)41-29-51(61(67)57(31-41)65-53-21-11-7-17-45(53)46-18-8-12-22-54(46)65)49-33-43(63)25-27-59(49)69-35-39-15-5-6-16-40(39)36-70-60-28-26-44(64)34-50(60)52-30-42(38(3)4)32-58(62(52)68)66-55-23-13-9-19-47(55)48-20-10-14-24-56(48)66;1-21(2)22-19-25(33-37-31(3,4)32(5,6)38-33)30(36-29-17-11-12-18-35-29)28(20-22)34-26-15-9-7-13-23(26)24-14-8-10-16-27(24)34;21-17-9-15(23)5-7-19(17)25-11-13-3-1-2-4-14(13)12-26-20-8-6-16(24)10-18(20)22/h7-14,17-34,37-40,67-68H,5-6,15-16,35-36H2,1-4H3;7-10,13-16,19-21,29H,11-12,17-18H2,1-6H3;5-10,13-14H,1-4,11-12H2.
What are the key properties of 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 1932.79 g/mol, XLogP of 30.28, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[[2-[(2-bromo-4-fluorophenoxy)methyl]cyclohexyl]methoxy]-4-fluorobenzene;2-carbazol-9-yl-6-[2-[[2-[[2-(3-carbazol-9-yl-2-hydroxy-5-propan-2-ylphenyl)-4-fluorophenoxy]methyl]cyclohexyl]methoxy]-5-fluorophenyl]-4-propan-2-ylphenol;9-[2-(oxan-2-yloxy)-5-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 160735951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).