7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

C48H30S — CID 171449153

IUPAC7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7sc8cc([2H])ccc8c67)c5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C48H30S/c1-2-12-34-29-35(28-25-31(34)11-1)32-23-26-33(27-24-32)46-39-15-3-5-17-41(39)47(42-18-6-4-16-40(42)46)37-14-9-13-36(30-37)38-20-10-22-45-48(38)43-19-7-8-21-44(43)49-45/h1-30H/i1D,8D
InChIKeySGXALJHYFVDWDV-NRIOPPFLSA-N
MW640.85 g/mol
LogP14.18
Rot. Bonds4

About 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene

7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 171449153) has the molecular formula C48H30S and a molecular weight of 640.85 g/mol. Its IUPAC name is 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
PubChem CID171449153
Molecular FormulaC48H30S
Molecular Weight640.85 g/mol
Exact Mass640.22
IUPAC Name7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7sc8cc([2H])ccc8c67)c5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C48H30S/c1-2-12-34-29-35(28-25-31(34)11-1)32-23-26-33(27-24-32)46-39-15-3-5-17-41(39)47(42-18-6-4-16-40(42)46)37-14-9-13-36(30-37)38-20-10-22-45-48(38)43-19-7-8-21-44(43)49-45/h1-30H/i1D,8D
InChIKeySGXALJHYFVDWDV-NRIOPPFLSA-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-[4-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449300
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449571
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
1-[2-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-7-phenyldibenzothiophene
CID 171449359
4-deuterio-1-[2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449653
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
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
6-deuterio-1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 171449697
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449125
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797

Frequently Asked Questions

What is the IUPAC name of 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (CID 171449153) is 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7sc8cc([2H])ccc8c67)c5)c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The InChIKey is SGXALJHYFVDWDV-NRIOPPFLSA-N. The full InChI is InChI=1S/C48H30S/c1-2-12-34-29-35(28-25-31(34)11-1)32-23-26-33(27-24-32)46-39-15-3-5-17-41(39)47(42-18-6-4-16-40(42)46)37-14-9-13-36(30-37)38-20-10-22-45-48(38)43-19-7-8-21-44(43)49-45/h1-30H/i1D,8D.
What are the key properties of 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
7-deuterio-1-[3-[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 7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 171449153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).