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

C104H66BBrO4 — CID 160536031

IUPAC2-(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
SMILESBrc1cccc(-c2ccc3oc4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc12.c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccccc3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3ccccc23)c1
InChIInChI=1S/C52H32O.C34H23BO2.C18H11BrO/c1-2-18-39-36(13-1)32-47(41-20-4-3-19-40(39)41)35-15-12-17-38(30-35)52-45-24-7-5-22-43(45)51(44-23-6-8-25-46(44)52)37-16-11-14-33(29-37)34-27-28-50-48(31-34)42-21-9-10-26-49(42)53-50;36-35(37)34-30-18-7-5-16-28(30)33(29-17-6-8-19-31(29)34)24-12-9-11-22(20-24)32-21-23-10-1-2-13-25(23)26-14-3-4-15-27(26)32;19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h1-32H;1-21,36-37H;1-11H
InChIKeyQWDZERUZQRBMRT-UHFFFAOYSA-N
MW1470.38 g/mol
LogP28.20
Rot. Bonds8

About 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

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 (PubChem CID 160536031) has the molecular formula C104H66BBrO4 and a molecular weight of 1470.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160536031
Molecular FormulaC104H66BBrO4
Molecular Weight1470.38 g/mol
Exact Mass1468.42
IUPAC Name2-(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
SMILESBrc1cccc(-c2ccc3oc4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc12.c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccccc3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3ccccc23)c1
InChIInChI=1S/C52H32O.C34H23BO2.C18H11BrO/c1-2-18-39-36(13-1)32-47(41-20-4-3-19-40(39)41)35-15-12-17-38(30-35)52-45-24-7-5-22-43(45)51(44-23-6-8-25-46(44)52)37-16-11-14-33(29-37)34-27-28-50-48(31-34)42-21-9-10-26-49(42)53-50;36-35(37)34-30-18-7-5-16-28(30)33(29-17-6-8-19-31(29)34)24-12-9-11-22(20-24)32-21-23-10-1-2-13-25(23)26-14-3-4-15-27(26)32;19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h1-32H;1-21,36-37H;1-11H
InChIKeyQWDZERUZQRBMRT-UHFFFAOYSA-N
XLogP28.20
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001470.38
LogP ≤ 528.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 161175720
2-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;2-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 159104776
2-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58194595
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-[10-[3-[6-[5-(10-dibenzofuran-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-yl]phenyl]anthracen-9-yl]dibenzofuran
CID 172546696
2-(10-phenanthren-9-yl-2-phenylanthracen-9-yl)dibenzofuran
CID 58323704
2-[6-dibenzofuran-2-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran
CID 143914037
2-[4-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]phenyl]dibenzofuran
CID 59866524
2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(4-naphthalen-2-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(3-phenanthren-9-ylphenyl)anthracen-2-yl]dibenzofuran;2-[9,10-bis(4-phenanthren-9-ylphenyl)anthracen-2-yl]dibenzofuran
CID 162138593
8-bromodibenzofuran-2-carbonitrile;(10-phenylanthracen-9-yl)boronic acid;8-(10-phenylanthracen-9-yl)dibenzofuran-2-carbonitrile
CID 161155270
3-[10-[3-[3-[10-(10-dibenzofuran-3-ylanthracen-9-yl)phenanthren-3-yl]phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170261010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(-c2ccc3oc4ccccc4c3c2)c1.OB(O)c1c2ccccc2c(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc12.c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccccc3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is QWDZERUZQRBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32O.C34H23BO2.C18H11BrO/c1-2-18-39-36(13-1)32-47(41-20-4-3-19-40(39)41)35-15-12-17-38(30-35)52-45-24-7-5-22-43(45)51(44-23-6-8-25-46(44)52)37-16-11-14-33(29-37)34-27-28-50-48(31-34)42-21-9-10-26-49(42)53-50;36-35(37)34-30-18-7-5-16-28(30)33(29-17-6-8-19-31(29)34)24-12-9-11-22(20-24)32-21-23-10-1-2-13-25(23)26-14-3-4-15-27(26)32;19-14-5-3-4-12(10-14)13-8-9-18-16(11-13)15-6-1-2-7-17(15)20-18/h1-32H;1-21,36-37H;1-11H.
What are the key properties of 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?
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 has a molecular weight of 1470.38 g/mol, XLogP of 28.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).