1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C60H54BBrN2O2 — CID 157123579

IUPAC1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1ccccc1C(c1ccccc1)c1ccccc1.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.c1ccc(C(c2ccccc2)c2ccccc2-c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C27H21N.C19H15Br.C14H18BNO2/c1-3-10-20(11-4-1)27(21-12-5-2-6-13-21)25-15-8-7-14-23(25)22-16-9-17-26-24(22)18-19-28-26;20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h1-19,27-28H;1-14,19H;5-9,16H,1-4H3
InChIKeyAIGIQLKTHBURNY-UHFFFAOYSA-N
MW925.82 g/mol
LogP15.11
Rot. Bonds8

About 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 157123579) has the molecular formula C60H54BBrN2O2 and a molecular weight of 925.82 g/mol. Its IUPAC name is 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

Compound Name1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
PubChem CID157123579
Molecular FormulaC60H54BBrN2O2
Molecular Weight925.82 g/mol
Exact Mass924.35
IUPAC Name1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
SMILESBrc1ccccc1C(c1ccccc1)c1ccccc1.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.c1ccc(C(c2ccccc2)c2ccccc2-c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C27H21N.C19H15Br.C14H18BNO2/c1-3-10-20(11-4-1)27(21-12-5-2-6-13-21)25-15-8-7-14-23(25)22-16-9-17-26-24(22)18-19-28-26;20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h1-19,27-28H;1-14,19H;5-9,16H,1-4H3
InChIKeyAIGIQLKTHBURNY-UHFFFAOYSA-N
XLogP15.11
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.82
LogP ≤ 515.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196383
3,3'-((4-Bromophenyl)methylene)bis(1H-indole)
CID 12117240
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(2-methylphenyl)methyl]-1H-indole
CID 86276286
3,3'-((2-Bromo-5-fluorophenyl)methylene)bis(1h-indole)
CID 138403042
3,3'-((2-Bromophenyl) methylene)bis(1h-indole)
CID 53469376
4-bromo-3-[(S)-1H-indol-4-yl(phenyl)methyl]-1H-indole
CID 138978934
2-benzhydryl-3-(5-bromo-1H-indol-3-yl)-1H-indole
CID 139094846
4-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-indole
CID 146164362
(1S)-2-benzyl-1-(4-bromo-1H-indol-3-yl)-3-phenyl-1,4-dihydrobenzo[f]quinoline
CID 155935531
5-bromo-3-[(1R,2S,5S)-2-(5-bromo-1H-indol-3-yl)-3-(4-methylphenyl)-5-phenyl-4-(2-phenylethynyl)cyclopent-3-en-1-yl]-1H-indole
CID 168329674
4-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109873
3,6-Diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
CID 90062650

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The IUPAC name of 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 157123579) is 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.
What is the SMILES notation for 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The canonical SMILES for 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is Brc1ccccc1C(c1ccccc1)c1ccccc1.CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.c1ccc(C(c2ccccc2)c2ccccc2-c2cccc3[nH]ccc23)cc1.
What is the InChIKey of 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
The InChIKey is AIGIQLKTHBURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N.C19H15Br.C14H18BNO2/c1-3-10-20(11-4-1)27(21-12-5-2-6-13-21)25-15-8-7-14-23(25)22-16-9-17-26-24(22)18-19-28-26;20-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h1-19,27-28H;1-14,19H;5-9,16H,1-4H3.
What are the key properties of 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 925.82 g/mol, XLogP of 15.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 157123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).