9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid

C56H36BBrO2 — CID 158440418

IUPAC9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C28H19BO2.C28H17Br/c30-29(31)28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20;29-28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20/h1-17,30-31H;1-17H/i2*3D,4D,5D,6D,9D,10D,11D,12D
InChIKeyHCTBJEXQRUWXOP-MLYMGPEWSA-N
MW847.72 g/mol
LogP14.38
Rot. Bonds3

About 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid

9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid (PubChem CID 158440418) has the molecular formula C56H36BBrO2 and a molecular weight of 847.72 g/mol. Its IUPAC name is 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid.

Molecular Properties

Compound Name9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
PubChem CID158440418
Molecular FormulaC56H36BBrO2
Molecular Weight847.72 g/mol
Exact Mass846.30
IUPAC Name9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C28H19BO2.C28H17Br/c30-29(31)28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20;29-28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20/h1-17,30-31H;1-17H/i2*3D,4D,5D,6D,9D,10D,11D,12D
InChIKeyHCTBJEXQRUWXOP-MLYMGPEWSA-N
XLogP14.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.72
LogP ≤ 514.38
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid with MolForge

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Related Compounds

9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
boranuide;methane;2-(4-methylphenyl)naphthalene;(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)boronic acid;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 159009457
9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339
2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 177271094
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene
CID 153436434
[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]boronic acid
CID 164787604
10-bromo-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142716268

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid?
The IUPAC name of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid (CID 158440418) is 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid.
What is the SMILES notation for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid?
The canonical SMILES for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].
What is the InChIKey of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid?
The InChIKey is HCTBJEXQRUWXOP-MLYMGPEWSA-N. The full InChI is InChI=1S/C28H19BO2.C28H17Br/c30-29(31)28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20;29-28-24-11-5-3-9-22(24)27(23-10-4-6-12-25(23)28)20-16-15-19-14-13-18-7-1-2-8-21(18)26(19)17-20/h1-17,30-31H;1-17H/i2*3D,4D,5D,6D,9D,10D,11D,12D.
What are the key properties of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid?
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid has a molecular weight of 847.72 g/mol, XLogP of 14.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid is sourced from PubChem (CID 158440418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).