4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene

C33H22S — CID 87688408

IUPAC4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
SMILESCc1cccc2c1sc1c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cccc12
InChIInChI=1S/C33H22S/c1-21-8-6-14-29-30-15-7-13-26(33(30)34-32(21)29)22-16-18-23(19-17-22)31-20-24-9-2-3-10-25(24)27-11-4-5-12-28(27)31/h2-20H,1H3
InChIKeyVTBLHNWEHXTGFO-UHFFFAOYSA-N
MW450.61 g/mol
LogP10.00
Rot. Bonds2

About 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene

4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene (PubChem CID 87688408) has the molecular formula C33H22S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
PubChem CID87688408
Molecular FormulaC33H22S
Molecular Weight450.61 g/mol
Exact Mass450.14
IUPAC Name4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
SMILESCc1cccc2c1sc1c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cccc12
InChIInChI=1S/C33H22S/c1-21-8-6-14-29-30-15-7-13-26(33(30)34-32(21)29)22-16-18-23(19-17-22)31-20-24-9-2-3-10-25(24)27-11-4-5-12-28(27)31/h2-20H,1H3
InChIKeyVTBLHNWEHXTGFO-UHFFFAOYSA-N
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene?
The IUPAC name of 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene (CID 87688408) is 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene.
What is the SMILES notation for 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene?
The canonical SMILES for 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene is Cc1cccc2c1sc1c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cccc12.
What is the InChIKey of 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene?
The InChIKey is VTBLHNWEHXTGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22S/c1-21-8-6-14-29-30-15-7-13-26(33(30)34-32(21)29)22-16-18-23(19-17-22)31-20-24-9-2-3-10-25(24)27-11-4-5-12-28(27)31/h2-20H,1H3.
What are the key properties of 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene?
4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene has a molecular weight of 450.61 g/mol, XLogP of 10.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene is sourced from PubChem (CID 87688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).