4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

C48H30S — CID 171449653

IUPAC4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5-c5ccc([2H])c6sc7ccccc7c56)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-34-30-35(29-26-31(34)12-1)32-24-27-33(28-25-32)46-39-16-5-7-18-41(39)47(42-19-8-6-17-40(42)46)37-15-4-3-14-36(37)38-21-11-23-45-48(38)43-20-9-10-22-44(43)49-45/h1-30H/i1D,23D
InChIKeyBQBQOHAGQAOBLG-LEVASHNWSA-N
MW640.85 g/mol
LogP14.18
Rot. Bonds4

About 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 171449653) has the molecular formula C48H30S and a molecular weight of 640.85 g/mol. Its IUPAC name is 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
PubChem CID171449653
Molecular FormulaC48H30S
Molecular Weight640.85 g/mol
Exact Mass640.22
IUPAC Name4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5-c5ccc([2H])c6sc7ccccc7c56)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C48H30S/c1-2-13-34-30-35(29-26-31(34)12-1)32-24-27-33(28-25-32)46-39-16-5-7-18-41(39)47(42-19-8-6-17-40(42)46)37-15-4-3-14-36(37)38-21-11-23-45-48(38)43-20-9-10-22-44(43)49-45/h1-30H/i1D,23D
InChIKeyBQBQOHAGQAOBLG-LEVASHNWSA-N
XLogP14.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 514.18
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-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
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-[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
6-deuterio-2-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449401
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 153436518
2-[4-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-4-propan-2-yldibenzothiophene
CID 171449558
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
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

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (CID 171449653) is 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5-c5ccc([2H])c6sc7ccccc7c56)c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The InChIKey is BQBQOHAGQAOBLG-LEVASHNWSA-N. The full InChI is InChI=1S/C48H30S/c1-2-13-34-30-35(29-26-31(34)12-1)32-24-27-33(28-25-32)46-39-16-5-7-18-41(39)47(42-19-8-6-17-40(42)46)37-15-4-3-14-36(37)38-21-11-23-45-48(38)43-20-9-10-22-44(43)49-45/h1-30H/i1D,23D.
What are the key properties of 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene has a molecular weight of 640.85 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 171449653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).