7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid

C51H46BBrN4O2 — CID 158339908

IUPAC7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid
SMILESC.CC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2cncnc21.CC1(C)c2cc(Br)ccc2-c2cncnc21.OB(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H20N2.C13H11BrN2.C12H11BO2.CH4/c1-25(2)23-14-18(12-13-21(23)22-15-26-16-27-24(22)25)20-11-7-6-10-19(20)17-8-4-3-5-9-17;1-13(2)11-5-8(14)3-4-9(11)10-6-15-7-16-12(10)13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h3-16H,1-2H3;3-7H,1-2H3;1-9,14-15H;1H4
InChIKeyGRAMKGHQXXEGSX-UHFFFAOYSA-N
MW837.67 g/mol
LogP11.33
Rot. Bonds4

About 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid

7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid (PubChem CID 158339908) has the molecular formula C51H46BBrN4O2 and a molecular weight of 837.67 g/mol. Its IUPAC name is 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid.

Molecular Properties

Compound Name7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid
PubChem CID158339908
Molecular FormulaC51H46BBrN4O2
Molecular Weight837.67 g/mol
Exact Mass836.29
IUPAC Name7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid
SMILESC.CC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2cncnc21.CC1(C)c2cc(Br)ccc2-c2cncnc21.OB(O)c1ccccc1-c1ccccc1
InChIInChI=1S/C25H20N2.C13H11BrN2.C12H11BO2.CH4/c1-25(2)23-14-18(12-13-21(23)22-15-26-16-27-24(22)25)20-11-7-6-10-19(20)17-8-4-3-5-9-17;1-13(2)11-5-8(14)3-4-9(11)10-6-15-7-16-12(10)13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h3-16H,1-2H3;3-7H,1-2H3;1-9,14-15H;1H4
InChIKeyGRAMKGHQXXEGSX-UHFFFAOYSA-N
XLogP11.33
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.67
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid with MolForge

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Related Compounds

5-[3,4-Bis(4-bromophenyl)-2,5-bis(4-tert-butylphenyl)-6-pyrimidin-5-ylphenyl]pyrimidine
CID 102187677
2'-(3-Methyl-5-spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]-2'-ylphenyl)spiro[5,7-dihydrocyclopenta[d]pyrimidine-6,9'-fluorene]
CID 58793247
4-[4-[4-(9,9-Dimethylfluoren-2-yl)phenyl]phenyl]-5,5-dimethyl-2-pyridin-3-ylindeno[1,2-d]pyrimidine
CID 89981670
4-[4-[3-(5,5-Dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]phenyl]-5,5-dimethyl-2-pyridin-3-ylindeno[1,2-d]pyrimidine
CID 89981673
9,9,23,23-Tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene
CID 90336854
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine
CID 118243301
6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
CID 118243303
6-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
CID 118243314
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5H-indeno[1,2-d]pyrimidine
CID 118243317
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine
CID 118243382
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5H-indeno[1,2-d]pyrimidine
CID 118243400
2'-Phenyl-2-(4-phenylphenyl)spiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]
CID 118527765

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid?
The IUPAC name of 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid (CID 158339908) is 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid.
What is the SMILES notation for 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid?
The canonical SMILES for 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid is C.CC1(C)c2cc(-c3ccccc3-c3ccccc3)ccc2-c2cncnc21.CC1(C)c2cc(Br)ccc2-c2cncnc21.OB(O)c1ccccc1-c1ccccc1.
What is the InChIKey of 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid?
The InChIKey is GRAMKGHQXXEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2.C13H11BrN2.C12H11BO2.CH4/c1-25(2)23-14-18(12-13-21(23)22-15-26-16-27-24(22)25)20-11-7-6-10-19(20)17-8-4-3-5-9-17;1-13(2)11-5-8(14)3-4-9(11)10-6-15-7-16-12(10)13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h3-16H,1-2H3;3-7H,1-2H3;1-9,14-15H;1H4.
What are the key properties of 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid?
7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid has a molecular weight of 837.67 g/mol, XLogP of 11.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9,9-dimethylindeno[2,1-d]pyrimidine;9,9-dimethyl-7-(2-phenylphenyl)indeno[2,1-d]pyrimidine;methane;(2-phenylphenyl)boronic acid is sourced from PubChem (CID 158339908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).