4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene

C37H28S — CID 123465435

IUPAC4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene
SMILESCC1C=CC=CCc2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc2-c2ccccc21
InChIInChI=1S/C37H28S/c1-25-11-3-2-4-12-28-24-27(21-22-31(28)33-16-6-5-15-30(25)33)26-13-9-14-29(23-26)32-18-10-19-35-34-17-7-8-20-36(34)38-37(32)35/h2-11,13-25H,12H2,1H3
InChIKeyZOVUAICQHRNFCT-UHFFFAOYSA-N
MW504.70 g/mol
LogP10.83
Rot. Bonds2

About 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene

4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene (PubChem CID 123465435) has the molecular formula C37H28S and a molecular weight of 504.70 g/mol. Its IUPAC name is 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene
PubChem CID123465435
Molecular FormulaC37H28S
Molecular Weight504.70 g/mol
Exact Mass504.19
IUPAC Name4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene
SMILESCC1C=CC=CCc2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc2-c2ccccc21
InChIInChI=1S/C37H28S/c1-25-11-3-2-4-12-28-24-27(21-22-31(28)33-16-6-5-15-30(25)33)26-13-9-14-29(23-26)32-18-10-19-35-34-17-7-8-20-36(34)38-37(32)35/h2-11,13-25H,12H2,1H3
InChIKeyZOVUAICQHRNFCT-UHFFFAOYSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene with MolForge

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Related Compounds

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4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
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CID 159617411
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene?
The IUPAC name of 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene (CID 123465435) is 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene?
The canonical SMILES for 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene is CC1C=CC=CCc2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)ccc2-c2ccccc21.
What is the InChIKey of 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene?
The InChIKey is ZOVUAICQHRNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28S/c1-25-11-3-2-4-12-28-24-27(21-22-31(28)33-16-6-5-15-30(25)33)26-13-9-14-29(23-26)32-18-10-19-35-34-17-7-8-20-36(34)38-37(32)35/h2-11,13-25H,12H2,1H3.
What are the key properties of 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene?
4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene has a molecular weight of 504.70 g/mol, XLogP of 10.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(13-methyl-5-tricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,9,11,14,16-octaenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 123465435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).