9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene

C20H13Br — CID 153436434

IUPAC9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C20H13Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13H/i4D,5D,6D,7D,10D,11D,12D,13D
InChIKeyWHGGVVHVBFMGSG-YIMBMRFBSA-N
MW341.28 g/mol
LogP6.42
Rot. Bonds1

About 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene

9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene (PubChem CID 153436434) has the molecular formula C20H13Br and a molecular weight of 341.28 g/mol. Its IUPAC name is 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene.

Molecular Properties

Compound Name9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene
PubChem CID153436434
Molecular FormulaC20H13Br
Molecular Weight341.28 g/mol
Exact Mass340.07
IUPAC Name9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
InChIInChI=1S/C20H13Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13H/i4D,5D,6D,7D,10D,11D,12D,13D
InChIKeyWHGGVVHVBFMGSG-YIMBMRFBSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[4-(10-phenylphenanthren-9-yl)phenyl]anthracene
CID 176646825
1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,7,8,9,10-octadeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenanthren-3-yl]-10-phenylanthracene
CID 177089206
10-bromo-2-phenyl-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 142716263
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
1,2,3,4,5,6,7,8-octadeuterio-9-phenyl-10-(3-phenylnaphthalen-1-yl)anthracene
CID 153474320
21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 162703175
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene?
The IUPAC name of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene (CID 153436434) is 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene.
What is the SMILES notation for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene?
The canonical SMILES for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccccc3)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-phenylanthracene?
The InChIKey is WHGGVVHVBFMGSG-YIMBMRFBSA-N. The full InChI is InChI=1S/C20H13Br/c21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-13H/i4D,5D,6D,7D,10D,11D,12D,13D.
What are the key properties of 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene?
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene has a molecular weight of 341.28 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracene is sourced from PubChem (CID 153436434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).