4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide

C73H58BBrIN6O4- — CID 159504948

IUPAC4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide
SMILESBrc1cccc2c1oc1ccccc12.C.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[I-].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C33H21N3O.C27H26BN3O2.C12H7BrO.CH4.HI/c1-3-11-22(12-4-1)31-34-32(23-13-5-2-6-14-23)36-33(35-31)25-16-9-15-24(21-25)26-18-10-19-28-27-17-7-8-20-29(27)37-30(26)28;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10;;/h1-21H;5-18H,1-4H3;1-7H;1H4;1H/p-1
InChIKeyPEJSVVLWPHHBHO-UHFFFAOYSA-M
MW1300.92 g/mol
LogP15.60
Rot. Bonds8

About 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide

4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide (PubChem CID 159504948) has the molecular formula C73H58BBrIN6O4- and a molecular weight of 1300.92 g/mol. Its IUPAC name is 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide.

Molecular Properties

Compound Name4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide
PubChem CID159504948
Molecular FormulaC73H58BBrIN6O4-
Molecular Weight1300.92 g/mol
Exact Mass1299.28
IUPAC Name4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide
SMILESBrc1cccc2c1oc1ccccc12.C.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[I-].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C33H21N3O.C27H26BN3O2.C12H7BrO.CH4.HI/c1-3-11-22(12-4-1)31-34-32(23-13-5-2-6-14-23)36-33(35-31)25-16-9-15-24(21-25)26-18-10-19-28-27-17-7-8-20-29(27)37-30(26)28;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10;;/h1-21H;5-18H,1-4H3;1-7H;1H4;1H/p-1
InChIKeyPEJSVVLWPHHBHO-UHFFFAOYSA-M
XLogP15.60
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.92
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide with MolForge

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Related Compounds

2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 157145103
2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine
CID 159169974
2-(3-bromo-5-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 142752625
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
2-bromodibenzofuran;2-dibenzofuran-3-yl-4-(8-dibenzofuran-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 158135500
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
CID 164779820
2-dibenzofuran-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3,5-di(dibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159630177
2-dibenzofuran-4-yl-4-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723720
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
2-(3-chlorophenyl)-4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 169004283
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820

Frequently Asked Questions

What is the IUPAC name of 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide?
The IUPAC name of 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide (CID 159504948) is 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide.
What is the SMILES notation for 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide?
The canonical SMILES for 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide is Brc1cccc2c1oc1ccccc12.C.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.[I-].c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide?
The InChIKey is PEJSVVLWPHHBHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H21N3O.C27H26BN3O2.C12H7BrO.CH4.HI/c1-3-11-22(12-4-1)31-34-32(23-13-5-2-6-14-23)36-33(35-31)25-16-9-15-24(21-25)26-18-10-19-28-27-17-7-8-20-29(27)37-30(26)28;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10;;/h1-21H;5-18H,1-4H3;1-7H;1H4;1H/p-1.
What are the key properties of 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide?
4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide has a molecular weight of 1300.92 g/mol, XLogP of 15.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide is sourced from PubChem (CID 159504948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).