2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid

C56H36BBr3O4 — CID 157425380

IUPAC2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid
SMILESBrc1ccc2oc3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1ccc2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H17BrO.C16H13BO2.C12H6Br2O/c29-21-12-15-27-25(17-21)24-16-20(11-14-26(24)30-27)23-13-10-18-6-4-5-9-22(18)28(23)19-7-2-1-3-8-19;18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-17H;1-11,18-19H;1-6H
InChIKeyBPWYRVHCFNXRDY-UHFFFAOYSA-N
MW1023.42 g/mol
LogP16.13
Rot. Bonds4

About 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid

2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid (PubChem CID 157425380) has the molecular formula C56H36BBr3O4 and a molecular weight of 1023.42 g/mol. Its IUPAC name is 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid
PubChem CID157425380
Molecular FormulaC56H36BBr3O4
Molecular Weight1023.42 g/mol
Exact Mass1020.03
IUPAC Name2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid
SMILESBrc1ccc2oc3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1ccc2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H17BrO.C16H13BO2.C12H6Br2O/c29-21-12-15-27-25(17-21)24-16-20(11-14-26(24)30-27)23-13-10-18-6-4-5-9-22(18)28(23)19-7-2-1-3-8-19;18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-17H;1-11,18-19H;1-6H
InChIKeyBPWYRVHCFNXRDY-UHFFFAOYSA-N
XLogP16.13
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.42
LogP ≤ 516.13
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

8-(4-bromophenyl)naphtho[1,2-b][1]benzofuran;ethane;(10-phenylanthracen-9-yl)boronic acid;8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 158166084
CID 171589033
CID 171589033
8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile
CID 161155270
(5-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-1-yl)boronic acid
CID 164799821
2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
8-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170374689
2-(8-bromodibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
CID 142293061
2-bromo-8-fluoranthen-3-yldibenzofuran
CID 129100178
2-(3-bromophenyl)dibenzofuran;[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160536031
2-[10-[4-(2-bromonaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 175622311
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650
1,2-diphenylnaphthalene
CID 11208267

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid?
The IUPAC name of 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid (CID 157425380) is 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid.
What is the SMILES notation for 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid?
The canonical SMILES for 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid is Brc1ccc2oc3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3c2c1.Brc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1ccc2ccccc2c1-c1ccccc1.
What is the InChIKey of 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid?
The InChIKey is BPWYRVHCFNXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrO.C16H13BO2.C12H6Br2O/c29-21-12-15-27-25(17-21)24-16-20(11-14-26(24)30-27)23-13-10-18-6-4-5-9-22(18)28(23)19-7-2-1-3-8-19;18-17(19)15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-17H;1-11,18-19H;1-6H.
What are the key properties of 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid?
2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid has a molecular weight of 1023.42 g/mol, XLogP of 16.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid is sourced from PubChem (CID 157425380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).