9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid

C48H34BBrO2 — CID 158003519

IUPAC9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
SMILESBrc1c2ccccc2cc2ccccc12.OB(O)c1cccc2ccccc12.c1ccc2c(-c3c4ccccc4cc4ccccc34)cccc2c1
InChIInChI=1S/C24H16.C14H9Br.C10H9BO2/c1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-16H;1-9H;1-7,12-13H
InChIKeyFDZYWCQJVKIKDQ-UHFFFAOYSA-N
MW733.51 g/mol
LogP12.09
Rot. Bonds2

About 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid

9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid (PubChem CID 158003519) has the molecular formula C48H34BBrO2 and a molecular weight of 733.51 g/mol. Its IUPAC name is 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid.

Molecular Properties

Compound Name9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
PubChem CID158003519
Molecular FormulaC48H34BBrO2
Molecular Weight733.51 g/mol
Exact Mass732.18
IUPAC Name9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid
SMILESBrc1c2ccccc2cc2ccccc12.OB(O)c1cccc2ccccc12.c1ccc2c(-c3c4ccccc4cc4ccccc34)cccc2c1
InChIInChI=1S/C24H16.C14H9Br.C10H9BO2/c1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-16H;1-9H;1-7,12-13H
InChIKeyFDZYWCQJVKIKDQ-UHFFFAOYSA-N
XLogP12.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.51
LogP ≤ 512.09
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

(10-naphthalen-1-ylanthracen-1-yl)boronic acid
CID 154381135
(10-naphthalen-1-ylanthracen-9-yl)boronic acid
CID 23088558
anthracen-9-ylboronic acid;9-bromoanthracene
CID 157130020
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
9-(4-anthracen-9-ylnaphthalen-1-yl)-10-bromoanthracene
CID 58321158
(3-fluoro-2-naphthalen-1-ylphenyl)boronic acid
CID 141134656
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
1,10-dinaphthalen-1-ylanthracene
CID 58645117
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
1-bromo-4-(4-bromo-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzene;N-[4-(4-bromo-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorophenyl]-N-phenylanthracen-9-amine;naphthalen-1-ylboronic acid;N-phenylanthracen-9-amine;N-phenyl-N-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-naphthalen-1-ylphenyl)phenyl]anthracen-9-amine
CID 159572997
10-bromo-1,8-dinaphthalen-1-ylanthracene
CID 142748884
2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid
CID 159033474

Frequently Asked Questions

What is the IUPAC name of 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid?
The IUPAC name of 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid (CID 158003519) is 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid.
What is the SMILES notation for 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid?
The canonical SMILES for 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid is Brc1c2ccccc2cc2ccccc12.OB(O)c1cccc2ccccc12.c1ccc2c(-c3c4ccccc4cc4ccccc34)cccc2c1.
What is the InChIKey of 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid?
The InChIKey is FDZYWCQJVKIKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16.C14H9Br.C10H9BO2/c1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-16H;1-9H;1-7,12-13H.
What are the key properties of 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid?
9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid has a molecular weight of 733.51 g/mol, XLogP of 12.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromoanthracene;9-naphthalen-1-ylanthracene;naphthalen-1-ylboronic acid is sourced from PubChem (CID 158003519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).