3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene

C30H20S — CID 58849568

IUPAC3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene
SMILESCc1cc2sc3cc(C)c(C#Cc4ccccc4)cc3c2cc1C#Cc1ccccc1
InChIInChI=1S/C30H20S/c1-21-17-29-27(19-25(21)15-13-23-9-5-3-6-10-23)28-20-26(22(2)18-30(28)31-29)16-14-24-11-7-4-8-12-24/h3-12,17-20H,1-2H3
InChIKeyYTNWCWAYPZHBOG-UHFFFAOYSA-N
MW412.56 g/mol
LogP7.47
Rot. Bonds

About 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene

3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene (PubChem CID 58849568) has the molecular formula C30H20S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene.

Molecular Properties

Compound Name3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene
PubChem CID58849568
Molecular FormulaC30H20S
Molecular Weight412.56 g/mol
Exact Mass412.13
IUPAC Name3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene
SMILESCc1cc2sc3cc(C)c(C#Cc4ccccc4)cc3c2cc1C#Cc1ccccc1
InChIInChI=1S/C30H20S/c1-21-17-29-27(19-25(21)15-13-23-9-5-3-6-10-23)28-20-26(22(2)18-30(28)31-29)16-14-24-11-7-4-8-12-24/h3-12,17-20H,1-2H3
InChIKeyYTNWCWAYPZHBOG-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene?
The IUPAC name of 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene (CID 58849568) is 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene.
What is the SMILES notation for 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene?
The canonical SMILES for 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene is Cc1cc2sc3cc(C)c(C#Cc4ccccc4)cc3c2cc1C#Cc1ccccc1.
What is the InChIKey of 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene?
The InChIKey is YTNWCWAYPZHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20S/c1-21-17-29-27(19-25(21)15-13-23-9-5-3-6-10-23)28-20-26(22(2)18-30(28)31-29)16-14-24-11-7-4-8-12-24/h3-12,17-20H,1-2H3.
What are the key properties of 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene?
3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene has a molecular weight of 412.56 g/mol, XLogP of 7.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene is sourced from PubChem (CID 58849568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).