2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C111H101B3Br4ClI2N7O14 — CID 157254812

IUPAC2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc3ccccc3o2)c1.Brc1cncc(-c2nc3ccccc3o2)c1.C1COCCO1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4o3)c2)OC1(C)C.Ic1cccc(I)c1.Nc1ccccc1Br.O=C(Cl)c1cccc(Br)c1.c1cc(-c2cccc(-c3nc4ccccc4o3)c2)cc(-c2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C32H20N2O2.C19H20BNO3.C13H8BrNO.C12H24B2O4.C12H7BrN2O.C7H4BrClO.C6H6BrN.C6H4I2.C4H8O2/c1-3-16-29-27(14-1)33-31(35-29)25-12-6-10-23(19-25)21-8-5-9-22(18-21)24-11-7-13-26(20-24)32-34-28-15-2-4-17-30(28)36-32;1-18(2)19(3,4)24-20(23-18)14-9-7-8-13(12-14)17-21-15-10-5-6-11-16(15)22-17;14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8(6-14-7-9)12-15-10-3-1-2-4-11(10)16-12;8-6-3-1-2-5(4-6)7(9)10;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5;1-2-6-4-3-5-1/h1-20H;5-12H,1-4H3;1-8H;1-8H3;1-7H;1-4H;1-4H,8H2;1-4H;1-4H2
InChIKeyAWTMPBBPYHPPJS-UHFFFAOYSA-N
MW2398.38 g/mol
LogP30.38
Rot. Bonds10

About 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157254812) has the molecular formula C111H101B3Br4ClI2N7O14 and a molecular weight of 2398.38 g/mol. Its IUPAC name is 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157254812
Molecular FormulaC111H101B3Br4ClI2N7O14
Molecular Weight2398.38 g/mol
Exact Mass2393.22
IUPAC Name2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc3ccccc3o2)c1.Brc1cncc(-c2nc3ccccc3o2)c1.C1COCCO1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4o3)c2)OC1(C)C.Ic1cccc(I)c1.Nc1ccccc1Br.O=C(Cl)c1cccc(Br)c1.c1cc(-c2cccc(-c3nc4ccccc4o3)c2)cc(-c2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C32H20N2O2.C19H20BNO3.C13H8BrNO.C12H24B2O4.C12H7BrN2O.C7H4BrClO.C6H6BrN.C6H4I2.C4H8O2/c1-3-16-29-27(14-1)33-31(35-29)25-12-6-10-23(19-25)21-8-5-9-22(18-21)24-11-7-13-26(20-24)32-34-28-15-2-4-17-30(28)36-32;1-18(2)19(3,4)24-20(23-18)14-9-7-8-13(12-14)17-21-15-10-5-6-11-16(15)22-17;14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8(6-14-7-9)12-15-10-3-1-2-4-11(10)16-12;8-6-3-1-2-5(4-6)7(9)10;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5;1-2-6-4-3-5-1/h1-20H;5-12H,1-4H3;1-8H;1-8H3;1-7H;1-4H;1-4H,8H2;1-4H;1-4H2
InChIKeyAWTMPBBPYHPPJS-UHFFFAOYSA-N
XLogP30.38
TPSA259.97 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002398.38
LogP ≤ 530.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157254812) is 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2nc3ccccc3o2)c1.Brc1cncc(-c2nc3ccccc3o2)c1.C1COCCO1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4o3)c2)OC1(C)C.Ic1cccc(I)c1.Nc1ccccc1Br.O=C(Cl)c1cccc(Br)c1.c1cc(-c2cccc(-c3nc4ccccc4o3)c2)cc(-c2cccc(-c3nc4ccccc4o3)c2)c1.
What is the InChIKey of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AWTMPBBPYHPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O2.C19H20BNO3.C13H8BrNO.C12H24B2O4.C12H7BrN2O.C7H4BrClO.C6H6BrN.C6H4I2.C4H8O2/c1-3-16-29-27(14-1)33-31(35-29)25-12-6-10-23(19-25)21-8-5-9-22(18-21)24-11-7-13-26(20-24)32-34-28-15-2-4-17-30(28)36-32;1-18(2)19(3,4)24-20(23-18)14-9-7-8-13(12-14)17-21-15-10-5-6-11-16(15)22-17;14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8(6-14-7-9)12-15-10-3-1-2-4-11(10)16-12;8-6-3-1-2-5(4-6)7(9)10;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5;1-2-6-4-3-5-1/h1-20H;5-12H,1-4H3;1-8H;1-8H3;1-7H;1-4H;1-4H,8H2;1-4H;1-4H2.
What are the key properties of 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2398.38 g/mol, XLogP of 30.38, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-bromoaniline;3-bromobenzoyl chloride;2-(3-bromophenyl)-1,3-benzoxazole;2-(5-bromo-3-pyridinyl)-1,3-benzoxazole;1,3-diiodobenzene;1,4-dioxane;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157254812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).