4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C36H32BBr3N2O6 — CID 161304709

IUPAC4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2C=CC3)OC1(C)C.O=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1C=CC2.O=[N+]([O-])c1ccc(Br)cc1Br
InChIInChI=1S/C15H19BO2.C15H10BrNO2.C6H3Br2NO2/c1-14(2)15(3,4)18-16(17-14)13-10-6-8-11-7-5-9-12(11)13;16-11-7-8-15(17(18)19)14(9-11)13-6-2-4-10-3-1-5-12(10)13;7-4-1-2-6(9(10)11)5(8)3-4/h5-6,8-10H,7H2,1-4H3;1-2,4-9H,3H2;1-3H
InChIKeyVICBNAIDABJJLF-UHFFFAOYSA-N
MW839.18 g/mol
LogP10.27
Rot. Bonds4

About 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161304709) has the molecular formula C36H32BBr3N2O6 and a molecular weight of 839.18 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161304709
Molecular FormulaC36H32BBr3N2O6
Molecular Weight839.18 g/mol
Exact Mass835.99
IUPAC Name4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2C=CC3)OC1(C)C.O=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1C=CC2.O=[N+]([O-])c1ccc(Br)cc1Br
InChIInChI=1S/C15H19BO2.C15H10BrNO2.C6H3Br2NO2/c1-14(2)15(3,4)18-16(17-14)13-10-6-8-11-7-5-9-12(11)13;16-11-7-8-15(17(18)19)14(9-11)13-6-2-4-10-3-1-5-12(10)13;7-4-1-2-6(9(10)11)5(8)3-4/h5-6,8-10H,7H2,1-4H3;1-2,4-9H,3H2;1-3H
InChIKeyVICBNAIDABJJLF-UHFFFAOYSA-N
XLogP10.27
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
CID 58757165
1-bromo-8-(5-bromo-2-nitrophenyl)naphthalene
CID 170668159
3-bromo-5-chloro-9H-fluorene;4-bromo-2-(2-chlorophenyl)-1-nitrobenzene
CID 157150544
6,12-bis(5-bromo-2-nitrophenyl)chrysene
CID 87414674
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 130288813
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
3-(4-bromo-2-nitrophenyl)-1H-indene
CID 159888839

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161304709) is 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2C=CC3)OC1(C)C.O=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1C=CC2.O=[N+]([O-])c1ccc(Br)cc1Br.
What is the InChIKey of 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VICBNAIDABJJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO2.C15H10BrNO2.C6H3Br2NO2/c1-14(2)15(3,4)18-16(17-14)13-10-6-8-11-7-5-9-12(11)13;16-11-7-8-15(17(18)19)14(9-11)13-6-2-4-10-3-1-5-12(10)13;7-4-1-2-6(9(10)11)5(8)3-4/h5-6,8-10H,7H2,1-4H3;1-2,4-9H,3H2;1-3H.
What are the key properties of 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 839.18 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-nitrophenyl)-1H-indene;2,4-dibromo-1-nitrobenzene;2-(1H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161304709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).