2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene

C36H22S — CID 176777625

IUPAC2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4sc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C36H22S/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-5-14-30(28)36(31-15-6-4-13-29(31)35)26-19-20-34-32(22-26)27-11-7-8-16-33(27)37-34/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyAIFOAUPZYXCDJP-PMEOXBIHSA-N
MW494.69 g/mol
LogP10.85
Rot. Bonds2

About 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene

2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene (PubChem CID 176777625) has the molecular formula C36H22S and a molecular weight of 494.69 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
PubChem CID176777625
Molecular FormulaC36H22S
Molecular Weight494.69 g/mol
Exact Mass494.19
IUPAC Name2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4sc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C36H22S/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-5-14-30(28)36(31-15-6-4-13-29(31)35)26-19-20-34-32(22-26)27-11-7-8-16-33(27)37-34/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyAIFOAUPZYXCDJP-PMEOXBIHSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,7,8,9,10-octadeuterio-6-dibenzothiophen-2-yl-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
CID 176777508
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 157450840
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
2-(2-methyl-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 59195540
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
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
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene (CID 176777625) is 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene is [2H]c1c([2H])c([2H])c2c(-c3ccc4sc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].
What is the InChIKey of 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene?
The InChIKey is AIFOAUPZYXCDJP-PMEOXBIHSA-N. The full InChI is InChI=1S/C36H22S/c1-2-10-24-21-25(18-17-23(24)9-1)35-28-12-3-5-14-30(28)36(31-15-6-4-13-29(31)35)26-19-20-34-32(22-26)27-11-7-8-16-33(27)37-34/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D.
What are the key properties of 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene?
2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene has a molecular weight of 494.69 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 176777625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).