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

C42H26S — CID 171449401

IUPAC6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc5sc6c([2H])cccc6c5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26S/c1-2-12-28-25-29(22-21-27(28)11-1)31-13-3-4-15-33(31)42-36-18-7-5-16-34(36)41(35-17-6-8-19-37(35)42)30-23-24-40-38(26-30)32-14-9-10-20-39(32)43-40/h1-26H/i1D,20D
InChIKeySLDFKURPEJXHOS-MYKGAZCUSA-N
MW564.75 g/mol
LogP12.52
Rot. Bonds3

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

6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene (PubChem CID 171449401) has the molecular formula C42H26S and a molecular weight of 564.75 g/mol. Its IUPAC name is 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
PubChem CID171449401
Molecular FormulaC42H26S
Molecular Weight564.75 g/mol
Exact Mass564.19
IUPAC Name6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc5sc6c([2H])cccc6c5c4)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26S/c1-2-12-28-25-29(22-21-27(28)11-1)31-13-3-4-15-33(31)42-36-18-7-5-16-34(36)41(35-17-6-8-19-37(35)42)30-23-24-40-38(26-30)32-14-9-10-20-39(32)43-40/h1-26H/i1D,20D
InChIKeySLDFKURPEJXHOS-MYKGAZCUSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 512.52
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

6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
2-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene
CID 176777625
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
CID 171449558
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
9-bromo-10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracene
CID 171449361
1-(10-naphthalen-1-ylanthracen-9-yl)-6-[2-(4-phenylphenyl)phenyl]dibenzothiophene;6-naphthalen-2-yl-1-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 163845386
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
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 160745128
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The IUPAC name of 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene (CID 171449401) is 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4ccc5sc6c([2H])cccc6c5c4)c4ccccc34)ccc2c1.
What is the InChIKey of 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The InChIKey is SLDFKURPEJXHOS-MYKGAZCUSA-N. The full InChI is InChI=1S/C42H26S/c1-2-12-28-25-29(22-21-27(28)11-1)31-13-3-4-15-33(31)42-36-18-7-5-16-34(36)41(35-17-6-8-19-37(35)42)30-23-24-40-38(26-30)32-14-9-10-20-39(32)43-40/h1-26H/i1D,20D.
What are the key properties of 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene has a molecular weight of 564.75 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 171449401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).