1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene

C36H22S — CID 171449181

IUPAC1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C36H22S/c1-2-11-24-22-25(21-20-23(24)10-1)34-26-12-3-5-14-28(26)35(29-15-6-4-13-27(29)34)31-17-9-19-33-36(31)30-16-7-8-18-32(30)37-33/h1-22H/i1D
InChIKeySWSIRQJAROYTIP-MICDWDOJSA-N
MW487.65 g/mol
LogP10.85
Rot. Bonds2

About 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene

1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 171449181) has the molecular formula C36H22S and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
PubChem CID171449181
Molecular FormulaC36H22S
Molecular Weight487.65 g/mol
Exact Mass487.15
IUPAC Name1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C36H22S/c1-2-11-24-22-25(21-20-23(24)10-1)34-26-12-3-5-14-28(26)35(29-15-6-4-13-27(29)34)31-17-9-19-33-36(31)30-16-7-8-18-32(30)37-33/h1-22H/i1D
InChIKeySWSIRQJAROYTIP-MICDWDOJSA-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 ≤ 500487.65
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

7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
CID 171449602

Frequently Asked Questions

What is the IUPAC name of 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene (CID 171449181) is 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene is [2H]c1ccc2cc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene?
The InChIKey is SWSIRQJAROYTIP-MICDWDOJSA-N. The full InChI is InChI=1S/C36H22S/c1-2-11-24-22-25(21-20-23(24)10-1)34-26-12-3-5-14-28(26)35(29-15-6-4-13-27(29)34)31-17-9-19-33-36(31)30-16-7-8-18-32(30)37-33/h1-22H/i1D.
What are the key properties of 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene?
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 487.65 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 1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 171449181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).