9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid

C78H55BBr2O2 — CID 161175388

IUPAC9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
SMILESBrc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C26H17Br.C26H18.C14H9Br.C12H11BO2/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18;1-2-8-19(9-3-1)20-14-16-21(17-15-20)26-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)26;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-17H;1-18H;1-9H;1-9,14-15H
InChIKeyURSRNXCCFAVISM-UHFFFAOYSA-N
MW1194.92 g/mol
LogP21.21
Rot. Bonds6

About 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid

9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid (PubChem CID 161175388) has the molecular formula C78H55BBr2O2 and a molecular weight of 1194.92 g/mol. Its IUPAC name is 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid.

Molecular Properties

Compound Name9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
PubChem CID161175388
Molecular FormulaC78H55BBr2O2
Molecular Weight1194.92 g/mol
Exact Mass1192.27
IUPAC Name9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
SMILESBrc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C26H17Br.C26H18.C14H9Br.C12H11BO2/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18;1-2-8-19(9-3-1)20-14-16-21(17-15-20)26-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)26;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-17H;1-18H;1-9H;1-9,14-15H
InChIKeyURSRNXCCFAVISM-UHFFFAOYSA-N
XLogP21.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.92
LogP ≤ 521.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

9-[4-(4-anthracen-9-ylphenyl)phenyl]-10-bromoanthracene
CID 58321112
9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid
CID 157410687
anthracen-9-ylboronic acid;9-(4-anthracen-9-ylphenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-bromo-10-[4-[10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]anthracene;9-(4-bromophenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]anthracene;phenylboronic acid
CID 159688362
[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid
CID 90071208
9-bromo-10-naphthalen-2-ylanthracene;9-(4-bromophenyl)-10-naphthalen-2-ylanthracene;9-naphthalen-2-ylanthracene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid
CID 159162204
1-bromo-10-phenylanthracene;9-bromo-10-phenylanthracene
CID 159641805
anthracen-9-ylboronic acid;9-bromoanthracene
CID 157130020
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid
CID 158947879
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
N-(4-anthracen-9-ylphenyl)-4-phenylaniline
CID 134240819

Frequently Asked Questions

What is the IUPAC name of 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid?
The IUPAC name of 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid (CID 161175388) is 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid.
What is the SMILES notation for 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid?
The canonical SMILES for 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid is Brc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2cc2ccccc12.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1.
What is the InChIKey of 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid?
The InChIKey is URSRNXCCFAVISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Br.C26H18.C14H9Br.C12H11BO2/c27-26-23-12-6-4-10-21(23)25(22-11-5-7-13-24(22)26)20-16-14-19(15-17-20)18-8-2-1-3-9-18;1-2-8-19(9-3-1)20-14-16-21(17-15-20)26-24-12-6-4-10-22(24)18-23-11-5-7-13-25(23)26;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-17H;1-18H;1-9H;1-9,14-15H.
What are the key properties of 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid?
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid has a molecular weight of 1194.92 g/mol, XLogP of 21.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid is sourced from PubChem (CID 161175388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).