4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran

C39H26OS — CID 143811482

IUPAC4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCSc1ccc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C39H26OS/c1-41-28-23-21-27(22-24-28)38-33-12-4-2-10-31(33)37(32-11-3-5-13-34(32)38)26-19-17-25(18-20-26)29-14-8-15-35-30-9-6-7-16-36(30)40-39(29)35/h2-24H,1H3
InChIKeyNILGQDAKYGXRQD-UHFFFAOYSA-N
MW542.70 g/mol
LogP11.62
Rot. Bonds4

About 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran

4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 143811482) has the molecular formula C39H26OS and a molecular weight of 542.70 g/mol. Its IUPAC name is 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran
PubChem CID143811482
Molecular FormulaC39H26OS
Molecular Weight542.70 g/mol
Exact Mass542.17
IUPAC Name4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCSc1ccc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C39H26OS/c1-41-28-23-21-27(22-24-28)38-33-12-4-2-10-31(33)37(32-11-3-5-13-34(32)38)26-19-17-25(18-20-26)29-14-8-15-35-30-9-6-7-16-36(30)40-39(29)35/h2-24H,1H3
InChIKeyNILGQDAKYGXRQD-UHFFFAOYSA-N
XLogP11.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran?
The IUPAC name of 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 143811482) is 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran.
What is the SMILES notation for 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran?
The canonical SMILES for 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran is CSc1ccc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran?
The InChIKey is NILGQDAKYGXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26OS/c1-41-28-23-21-27(22-24-28)38-33-12-4-2-10-31(33)37(32-11-3-5-13-34(32)38)26-19-17-25(18-20-26)29-14-8-15-35-30-9-6-7-16-36(30)40-39(29)35/h2-24H,1H3.
What are the key properties of 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran?
4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 542.70 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-(4-methylsulfanylphenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 143811482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).