7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid

C52H44BBrN2O2 — CID 160707211

IUPAC7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid
SMILESCC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2ncccc21.CC1(C)c2cc(Br)ccc2-c2ncccc21.OB(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H21N.C14H12BrN.C12H11BO2/c1-26(2)23-13-8-16-27-25(23)22-15-14-19(17-24(22)26)21-12-7-6-11-20(21)18-9-4-3-5-10-18;1-14(2)11-4-3-7-16-13(11)10-6-5-9(15)8-12(10)14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h3-17H,1-2H3;3-8H,1-2H3;1-9,14-15H
InChIKeyRRJPCJZUTFVWPV-UHFFFAOYSA-N
MW819.65 g/mol
LogP11.91
Rot. Bonds4

About 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid

7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid (PubChem CID 160707211) has the molecular formula C52H44BBrN2O2 and a molecular weight of 819.65 g/mol. Its IUPAC name is 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid.

Molecular Properties

Compound Name7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid
PubChem CID160707211
Molecular FormulaC52H44BBrN2O2
Molecular Weight819.65 g/mol
Exact Mass818.27
IUPAC Name7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid
SMILESCC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2ncccc21.CC1(C)c2cc(Br)ccc2-c2ncccc21.OB(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C26H21N.C14H12BrN.C12H11BO2/c1-26(2)23-13-8-16-27-25(23)22-15-14-19(17-24(22)26)21-12-7-6-11-20(21)18-9-4-3-5-10-18;1-14(2)11-4-3-7-16-13(11)10-6-5-9(15)8-12(10)14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h3-17H,1-2H3;3-8H,1-2H3;1-9,14-15H
InChIKeyRRJPCJZUTFVWPV-UHFFFAOYSA-N
XLogP11.91
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.65
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2',7'-Dibromospiro(cyclopenta(2,1-b:3,4-b')dipyridine-5,9'-fluorene)
CID 19083250
5-[(4-Bromophenyl)methylene]-7-methylindeno[3,2-b]pyridine
CID 1719401
2-(7-Bromo-9,9-dihexylfluoren-2-yl)pyridine
CID 86070328
2-(7-Bromo-9,9-dibutylfluoren-2-yl)pyridine
CID 139249283
4-(2,7-dibromo-9-(pyridin-2-yl)-9h-fluoren-9-yl)-N,N-diphenylaniline
CID 170984212
[6-Bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane
CID 177397945
5-[(4-Bromophenyl)methylidene]-7-methylindeno[1,2-b]pyridine
CID 3429918
2-(7-Bromo-9,9-dimethylfluoren-2-yl)pyridine
CID 57622892
2-[9,10-Bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-6-pyridin-4-ylpyridine
CID 57909619
4-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-diethylindeno[1,2-b]pyridine
CID 57952986
8-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-diethylindeno[1,2-b]pyridine
CID 57953133
7-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-diethylindeno[1,2-b]pyridine
CID 57953144

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid?
The IUPAC name of 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid (CID 160707211) is 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid.
What is the SMILES notation for 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid?
The canonical SMILES for 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid is CC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2ncccc21.CC1(C)c2cc(Br)ccc2-c2ncccc21.OB(O)c1ccccc1-c1ccccc1.
What is the InChIKey of 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid?
The InChIKey is RRJPCJZUTFVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N.C14H12BrN.C12H11BO2/c1-26(2)23-13-8-16-27-25(23)22-15-14-19(17-24(22)26)21-12-7-6-11-20(21)18-9-4-3-5-10-18;1-14(2)11-4-3-7-16-13(11)10-6-5-9(15)8-12(10)14;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h3-17H,1-2H3;3-8H,1-2H3;1-9,14-15H.
What are the key properties of 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid?
7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid has a molecular weight of 819.65 g/mol, XLogP of 11.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid is sourced from PubChem (CID 160707211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).