6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene

C36H26S — CID 167108604

IUPAC6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene
SMILESC1=CCC2Sc3c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)C2=C1
InChIInChI=1S/C36H26S/c1-5-15-25(16-6-1)31-32(26-17-7-2-8-18-26)34(28-21-11-4-12-22-28)36-35(29-23-13-14-24-30(29)37-36)33(31)27-19-9-3-10-20-27/h1-23,30H,24H2
InChIKeySGPKVRLTBRTACK-UHFFFAOYSA-N
MW490.67 g/mol
LogP10.17
Rot. Bonds4

About 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene

6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene (PubChem CID 167108604) has the molecular formula C36H26S and a molecular weight of 490.67 g/mol. Its IUPAC name is 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene.

Molecular Properties

Compound Name6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene
PubChem CID167108604
Molecular FormulaC36H26S
Molecular Weight490.67 g/mol
Exact Mass490.18
IUPAC Name6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene
SMILESC1=CCC2Sc3c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)C2=C1
InChIInChI=1S/C36H26S/c1-5-15-25(16-6-1)31-32(26-17-7-2-8-18-26)34(28-21-11-4-12-22-28)36-35(29-23-13-14-24-30(29)37-36)33(31)27-19-9-3-10-20-27/h1-23,30H,24H2
InChIKeySGPKVRLTBRTACK-UHFFFAOYSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene?
The IUPAC name of 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene (CID 167108604) is 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene.
What is the SMILES notation for 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene?
The canonical SMILES for 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene is C1=CCC2Sc3c(c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)C2=C1.
What is the InChIKey of 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene?
The InChIKey is SGPKVRLTBRTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26S/c1-5-15-25(16-6-1)31-32(26-17-7-2-8-18-26)34(28-21-11-4-12-22-28)36-35(29-23-13-14-24-30(29)37-36)33(31)27-19-9-3-10-20-27/h1-23,30H,24H2.
What are the key properties of 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene?
6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene has a molecular weight of 490.67 g/mol, XLogP of 10.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetraphenyl-4,4a-dihydrodibenzothiophene is sourced from PubChem (CID 167108604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).