8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile

C66H40BBrN2O4 — CID 161155270

IUPAC8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3c2c1.N#Cc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C33H19NO.C20H15BO2.C13H6BrNO/c34-20-21-14-16-30-28(18-21)29-19-23(15-17-31(29)35-30)33-26-12-6-4-10-24(26)32(22-8-2-1-3-9-22)25-11-5-7-13-27(25)33;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-19H;1-13,22-23H;1-6H
InChIKeyUPFDRWZNDCTKAN-UHFFFAOYSA-N
MW1015.77 g/mol
LogP16.66
Rot. Bonds4

About 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile

8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile (PubChem CID 161155270) has the molecular formula C66H40BBrN2O4 and a molecular weight of 1015.77 g/mol. Its IUPAC name is 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile
PubChem CID161155270
Molecular FormulaC66H40BBrN2O4
Molecular Weight1015.77 g/mol
Exact Mass1014.23
IUPAC Name8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile
SMILESN#Cc1ccc2oc3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3c2c1.N#Cc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C33H19NO.C20H15BO2.C13H6BrNO/c34-20-21-14-16-30-28(18-21)29-19-23(15-17-31(29)35-30)33-26-12-6-4-10-24(26)32(22-8-2-1-3-9-22)25-11-5-7-13-27(25)33;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-19H;1-13,22-23H;1-6H
InChIKeyUPFDRWZNDCTKAN-UHFFFAOYSA-N
XLogP16.66
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.77
LogP ≤ 516.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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
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
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
2-bromo-8-(1-phenylnaphthalen-2-yl)dibenzofuran;2,8-dibromodibenzofuran;(1-phenylnaphthalen-2-yl)boronic acid
CID 157425380
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688
2-bromo-8-(3-phenylphenyl)dibenzofuran
CID 90250557
8-(6,9-diphenylcarbazol-3-yl)dibenzofuran-2-carbonitrile
CID 135136147
[5-(9,10-diphenylanthracen-2-yl)naphtho[2,1-b][1]benzofuran-6-yl]boronic acid
CID 88555209
19-(10-phenylanthracen-9-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146460952
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
CID 157479875

Frequently Asked Questions

What is the IUPAC name of 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile (CID 161155270) is 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile is N#Cc1ccc2oc3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3c2c1.N#Cc1ccc2oc3ccc(Br)cc3c2c1.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile?
The InChIKey is UPFDRWZNDCTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NO.C20H15BO2.C13H6BrNO/c34-20-21-14-16-30-28(18-21)29-19-23(15-17-31(29)35-30)33-26-12-6-4-10-24(26)32(22-8-2-1-3-9-22)25-11-5-7-13-27(25)33;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-19H;1-13,22-23H;1-6H.
What are the key properties of 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile?
8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile has a molecular weight of 1015.77 g/mol, XLogP of 16.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 161155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).