3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane

C34H36S — CID 90685412

IUPAC3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane
SMILESCC.CC.Cc1ccc(C=Cc2ccc3c(c2)sc2cc(C=Cc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C30H24S.2C2H6/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24;2*1-2/h3-20H,1-2H3;2*1-2H3
InChIKeyQZEQVPZJHGUKQR-UHFFFAOYSA-N
MW476.73 g/mol
LogP11.06
Rot. Bonds4

About 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane

3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane (PubChem CID 90685412) has the molecular formula C34H36S and a molecular weight of 476.73 g/mol. Its IUPAC name is 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane.

Molecular Properties

Compound Name3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane
PubChem CID90685412
Molecular FormulaC34H36S
Molecular Weight476.73 g/mol
Exact Mass476.25
IUPAC Name3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane
SMILESCC.CC.Cc1ccc(C=Cc2ccc3c(c2)sc2cc(C=Cc4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C30H24S.2C2H6/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24;2*1-2/h3-20H,1-2H3;2*1-2H3
InChIKeyQZEQVPZJHGUKQR-UHFFFAOYSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane?
The IUPAC name of 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane (CID 90685412) is 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane.
What is the SMILES notation for 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane?
The canonical SMILES for 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane is CC.CC.Cc1ccc(C=Cc2ccc3c(c2)sc2cc(C=Cc4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane?
The InChIKey is QZEQVPZJHGUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24S.2C2H6/c1-21-3-7-23(8-4-21)11-13-25-15-17-27-28-18-16-26(20-30(28)31-29(27)19-25)14-12-24-9-5-22(2)6-10-24;2*1-2/h3-20H,1-2H3;2*1-2H3.
What are the key properties of 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane?
3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane has a molecular weight of 476.73 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[2-(4-methylphenyl)ethenyl]dibenzothiophene;ethane is sourced from PubChem (CID 90685412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).