4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid

C56H40BBrN2O4 — CID 167676389

IUPAC4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
SMILESNc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c3ccccc23)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc(-c2cccc3c2oc2ccccc23)c2ccccc12
InChIInChI=1S/C28H19NO.C22H15BO3.C6H6BrN/c29-19-14-12-18(13-15-19)20-16-17-23(22-7-2-1-6-21(20)22)25-9-5-10-26-24-8-3-4-11-27(24)30-28(25)26;24-23(25)20-13-12-15(14-6-1-2-7-16(14)20)18-9-5-10-19-17-8-3-4-11-21(17)26-22(18)19;7-5-1-3-6(8)4-2-5/h1-17H,29H2;1-13,24-25H;1-4H,8H2
InChIKeyUWMFUORFVRZGME-UHFFFAOYSA-N
MW895.66 g/mol
LogP13.77
Rot. Bonds4

About 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid

4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid (PubChem CID 167676389) has the molecular formula C56H40BBrN2O4 and a molecular weight of 895.66 g/mol. Its IUPAC name is 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
PubChem CID167676389
Molecular FormulaC56H40BBrN2O4
Molecular Weight895.66 g/mol
Exact Mass894.23
IUPAC Name4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
SMILESNc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c3ccccc23)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc(-c2cccc3c2oc2ccccc23)c2ccccc12
InChIInChI=1S/C28H19NO.C22H15BO3.C6H6BrN/c29-19-14-12-18(13-15-19)20-16-17-23(22-7-2-1-6-21(20)22)25-9-5-10-26-24-8-3-4-11-27(24)30-28(25)26;24-23(25)20-13-12-15(14-6-1-2-7-16(14)20)18-9-5-10-19-17-8-3-4-11-21(17)26-22(18)19;7-5-1-3-6(8)4-2-5/h1-17H,29H2;1-13,24-25H;1-4H,8H2
InChIKeyUWMFUORFVRZGME-UHFFFAOYSA-N
XLogP13.77
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.66
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844
4-(4-bromophenyl)dibenzofuran
CID 59022098
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
CID 163907509
5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid
CID 161013729
4-bromodibenzofuran;4-phenylaniline
CID 122673561
5-bromo-2-dibenzofuran-4-ylbenzoic acid
CID 122634670
(6-dibenzofuran-4-yldibenzothiophen-4-yl)boronic acid
CID 162462207
N-(4-bromophenyl)-N-(4-dibenzofuran-4-ylphenyl)-2-phenylaniline
CID 135165693
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
4-[4-(4-ethylnaphthalen-1-yl)phenyl]dibenzofuran
CID 129199601

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid?
The IUPAC name of 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid (CID 167676389) is 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid?
The canonical SMILES for 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid is Nc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)c3ccccc23)cc1.Nc1ccc(Br)cc1.OB(O)c1ccc(-c2cccc3c2oc2ccccc23)c2ccccc12.
What is the InChIKey of 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid?
The InChIKey is UWMFUORFVRZGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO.C22H15BO3.C6H6BrN/c29-19-14-12-18(13-15-19)20-16-17-23(22-7-2-1-6-21(20)22)25-9-5-10-26-24-8-3-4-11-27(24)30-28(25)26;24-23(25)20-13-12-15(14-6-1-2-7-16(14)20)18-9-5-10-19-17-8-3-4-11-21(17)26-22(18)19;7-5-1-3-6(8)4-2-5/h1-17H,29H2;1-13,24-25H;1-4H,8H2.
What are the key properties of 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid?
4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid has a molecular weight of 895.66 g/mol, XLogP of 13.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 167676389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).