6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C47H57B3BrNO6 — CID 159929263

IUPAC6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2cc(-c3ccccc3)[nH]c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)CC(c2ccccc2)=C3)OC1(C)C
InChIInChI=1S/C21H23BO2.C14H10BrN.C12H24B2O4/c1-20(2)21(3,4)24-22(23-20)19-11-10-16-12-17(13-18(16)14-19)15-8-6-5-7-9-15;15-12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12,14H,13H2,1-4H3;1-9,16H;1-8H3
InChIKeyNZKUHTFNBTWWJK-UHFFFAOYSA-N
MW844.31 g/mol
LogP10.93
Rot. Bonds4

About 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159929263) has the molecular formula C47H57B3BrNO6 and a molecular weight of 844.31 g/mol. Its IUPAC name is 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159929263
Molecular FormulaC47H57B3BrNO6
Molecular Weight844.31 g/mol
Exact Mass843.36
IUPAC Name6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2cc(-c3ccccc3)[nH]c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)CC(c2ccccc2)=C3)OC1(C)C
InChIInChI=1S/C21H23BO2.C14H10BrN.C12H24B2O4/c1-20(2)21(3,4)24-22(23-20)19-11-10-16-12-17(13-18(16)14-19)15-8-6-5-7-9-15;15-12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12,14H,13H2,1-4H3;1-9,16H;1-8H3
InChIKeyNZKUHTFNBTWWJK-UHFFFAOYSA-N
XLogP10.93
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.31
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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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Related Compounds

N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159085296
3-bromo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 21923908
6-Bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-indole
CID 53216789
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-indole
CID 58316064
2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole;ethane
CID 145583608
3-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]bromanuidyl]-9H-carbazole
CID 146881315
9-(4-Bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
2-Bromo-9-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 152471362
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
3-bromo-N-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-N-phenylaniline;9-(4-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157113827
Potassium;2-bromo-9-(2-methylpropyl)carbazole;9-(2-methylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
CID 157264334
9-[4-(4-Bromophenyl)naphthalen-1-yl]carbazole;9-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157362966

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159929263) is 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2cc(-c3ccccc3)[nH]c2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)CC(c2ccccc2)=C3)OC1(C)C.
What is the InChIKey of 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is NZKUHTFNBTWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BO2.C14H10BrN.C12H24B2O4/c1-20(2)21(3,4)24-22(23-20)19-11-10-16-12-17(13-18(16)14-19)15-8-6-5-7-9-15;15-12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-12,14H,13H2,1-4H3;1-9,16H;1-8H3.
What are the key properties of 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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 844.31 g/mol, XLogP of 10.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-1H-indole;4,4,5,5-tetramethyl-2-(2-phenyl-3H-inden-5-yl)-1,3,2-dioxaborolane;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 159929263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).