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

C42H26S — CID 171449697

IUPAC6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c([2H])cccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26S/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,22D
InChIKeyXLENOFLSWZDGFJ-QSAAGWONSA-N
MW564.75 g/mol
LogP12.52
Rot. Bonds3

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

6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene (PubChem CID 171449697) has the molecular formula C42H26S and a molecular weight of 564.75 g/mol. Its IUPAC name is 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
PubChem CID171449697
Molecular FormulaC42H26S
Molecular Weight564.75 g/mol
Exact Mass564.19
IUPAC Name6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c([2H])cccc6c45)c4ccccc34)ccc2c1
InChIInChI=1S/C42H26S/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,22D
InChIKeyXLENOFLSWZDGFJ-QSAAGWONSA-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

1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
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
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
9-bromo-10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracene
CID 171449361
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
1-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
7-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 171449377

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The IUPAC name of 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene (CID 171449697) is 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene is [2H]c1ccc2cc(-c3ccccc3-c3c4ccccc4c(-c4cccc5sc6c([2H])cccc6c45)c4ccccc34)ccc2c1.
What is the InChIKey of 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
The InChIKey is XLENOFLSWZDGFJ-QSAAGWONSA-N. The full InChI is InChI=1S/C42H26S/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-15-31(30)40-32-16-5-7-18-34(32)41(35-19-8-6-17-33(35)40)37-21-11-23-39-42(37)36-20-9-10-22-38(36)43-39/h1-26H/i1D,22D.
What are the key properties of 6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene?
6-deuterio-1-[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-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 171449697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).