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

C48H34BBrO2 — CID 158325339

IUPAC9-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
SMILESOB(O)c1ccc2ccccc2c1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C24H16.C14H9Br.C10H9BO2/c1-2-8-18-15-21(14-13-17(18)7-1)24-22-11-5-3-9-19(22)16-20-10-4-6-12-23(20)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-16H;1-9H;1-7,12-13H/i3D,4D,5D,6D,9D,10D,11D,12D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D;
InChIKeyGPIJPAMQYLMOLS-YPZHJNCBSA-N
MW751.62 g/mol
LogP12.09
Rot. Bonds2

About 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

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 (PubChem CID 158325339) has the molecular formula C48H34BBrO2 and a molecular weight of 751.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID158325339
Molecular FormulaC48H34BBrO2
Molecular Weight751.62 g/mol
Exact Mass750.30
IUPAC Name9-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
SMILESOB(O)c1ccc2ccccc2c1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C24H16.C14H9Br.C10H9BO2/c1-2-8-18-15-21(14-13-17(18)7-1)24-22-11-5-3-9-19(22)16-20-10-4-6-12-23(20)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-16H;1-9H;1-7,12-13H/i3D,4D,5D,6D,9D,10D,11D,12D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D;
InChIKeyGPIJPAMQYLMOLS-YPZHJNCBSA-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 ≤ 500751.62
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

9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215
[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
CID 170691102
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
CID 167407292
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
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
10-bromo-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142716268
2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
CID 159733826
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane
CID 143809006
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OB(O)c1ccc2ccccc2c1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].
What is the InChIKey of 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?
The InChIKey is GPIJPAMQYLMOLS-YPZHJNCBSA-N. The full InChI is InChI=1S/C24H16.C14H9Br.C10H9BO2/c1-2-8-18-15-21(14-13-17(18)7-1)24-22-11-5-3-9-19(22)16-20-10-4-6-12-23(20)24;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-16H;1-9H;1-7,12-13H/i3D,4D,5D,6D,9D,10D,11D,12D,16D;1D,2D,3D,4D,5D,6D,7D,8D,9D;.
What are the key properties of 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?
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 has a molecular weight of 751.62 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-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 is sourced from PubChem (CID 158325339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).