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

C52H38S — CID 171449125

IUPAC6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8c(C(C)(C)C)cccc8c67)cc5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C52H38S/c1-52(2,3)46-20-10-19-45-50-40(18-11-21-47(50)53-51(45)46)35-25-29-37(30-26-35)49-43-16-8-6-14-41(43)48(42-15-7-9-17-44(42)49)36-27-22-34(23-28-36)39-31-24-33-12-4-5-13-38(33)32-39/h4-32H,1-3H3/i4D
InChIKeyMLQPDMGHOWNFSF-QYKNYGDISA-N
MW695.95 g/mol
LogP15.48
Rot. Bonds4

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

6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 171449125) has the molecular formula C52H38S and a molecular weight of 695.95 g/mol. Its IUPAC name is 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
PubChem CID171449125
Molecular FormulaC52H38S
Molecular Weight695.95 g/mol
Exact Mass695.28
IUPAC Name6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
SMILES[2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8c(C(C)(C)C)cccc8c67)cc5)c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C52H38S/c1-52(2,3)46-20-10-19-45-50-40(18-11-21-47(50)53-51(45)46)35-25-29-37(30-26-35)49-43-16-8-6-14-41(43)48(42-15-7-9-17-44(42)49)36-27-22-34(23-28-36)39-31-24-33-12-4-5-13-38(33)32-39/h4-32H,1-3H3/i4D
InChIKeyMLQPDMGHOWNFSF-QYKNYGDISA-N
XLogP15.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 515.48
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

4-tert-butyl-2-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449246
7-tert-butyl-1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 171449642
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
7-deuterio-1-[3-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene
CID 171449153
1-[4-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-4-phenyldibenzothiophene
CID 171449465
1-[10-(6-deuterionaphthalen-2-yl)anthracen-9-yl]dibenzothiophene
CID 171449181
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
1-[10-[2-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-propan-2-yldibenzothiophene
CID 171449602
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
2-[10-[3-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-4-methyldibenzothiophene
CID 171449427

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The IUPAC name of 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene (CID 171449125) is 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene.
What is the SMILES notation for 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The canonical SMILES for 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7sc8c(C(C)(C)C)cccc8c67)cc5)c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
The InChIKey is MLQPDMGHOWNFSF-QYKNYGDISA-N. The full InChI is InChI=1S/C52H38S/c1-52(2,3)46-20-10-19-45-50-40(18-11-21-47(50)53-51(45)46)35-25-29-37(30-26-35)49-43-16-8-6-14-41(43)48(42-15-7-9-17-44(42)49)36-27-22-34(23-28-36)39-31-24-33-12-4-5-13-38(33)32-39/h4-32H,1-3H3/i4D.
What are the key properties of 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene?
6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene has a molecular weight of 695.95 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[4-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 171449125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).