4-triphenylen-2-yldibenzothiophene

C30H18S — CID 59489247

IUPAC4-triphenylen-2-yldibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C30H18S/c1-2-10-23-21(8-1)22-9-3-4-11-24(22)28-18-19(16-17-25(23)28)20-13-7-14-27-26-12-5-6-15-29(26)31-30(20)27/h1-18H
InChIKeyMYJVMIDCDITECL-UHFFFAOYSA-N
MW410.54 g/mol
LogP9.18
Rot. Bonds1

About 4-triphenylen-2-yldibenzothiophene

4-triphenylen-2-yldibenzothiophene (PubChem CID 59489247) has the molecular formula C30H18S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-triphenylen-2-yldibenzothiophene.

Molecular Properties

Compound Name4-triphenylen-2-yldibenzothiophene
PubChem CID59489247
Molecular FormulaC30H18S
Molecular Weight410.54 g/mol
Exact Mass410.11
IUPAC Name4-triphenylen-2-yldibenzothiophene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C30H18S/c1-2-10-23-21(8-1)22-9-3-4-11-24(22)28-18-19(16-17-25(23)28)20-13-7-14-27-26-12-5-6-15-29(26)31-30(20)27/h1-18H
InChIKeyMYJVMIDCDITECL-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 59.18
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-triphenylen-2-yldibenzothiophene?
The IUPAC name of 4-triphenylen-2-yldibenzothiophene (CID 59489247) is 4-triphenylen-2-yldibenzothiophene.
What is the SMILES notation for 4-triphenylen-2-yldibenzothiophene?
The canonical SMILES for 4-triphenylen-2-yldibenzothiophene is c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12.
What is the InChIKey of 4-triphenylen-2-yldibenzothiophene?
The InChIKey is MYJVMIDCDITECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18S/c1-2-10-23-21(8-1)22-9-3-4-11-24(22)28-18-19(16-17-25(23)28)20-13-7-14-27-26-12-5-6-15-29(26)31-30(20)27/h1-18H.
What are the key properties of 4-triphenylen-2-yldibenzothiophene?
4-triphenylen-2-yldibenzothiophene has a molecular weight of 410.54 g/mol, XLogP of 9.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-triphenylen-2-yldibenzothiophene is sourced from PubChem (CID 59489247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).