3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran

C25H15IOS — CID 170276111

IUPAC3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
SMILESIc1ccc2c(c1)oc1cc(Cc3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/C25H15IOS/c26-17-9-11-19-18-10-8-15(13-22(18)27-23(19)14-17)12-16-4-3-6-21-20-5-1-2-7-24(20)28-25(16)21/h1-11,13-14H,12H2
InChIKeyWSJTZKWGGDXCSR-UHFFFAOYSA-N
MW490.37 g/mol
LogP8.15
Rot. Bonds2

About 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran

3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran (PubChem CID 170276111) has the molecular formula C25H15IOS and a molecular weight of 490.37 g/mol. Its IUPAC name is 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran.

Molecular Properties

Compound Name3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
PubChem CID170276111
Molecular FormulaC25H15IOS
Molecular Weight490.37 g/mol
Exact Mass489.99
IUPAC Name3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
SMILESIc1ccc2c(c1)oc1cc(Cc3cccc4c3sc3ccccc34)ccc12
InChIInChI=1S/C25H15IOS/c26-17-9-11-19-18-10-8-15(13-22(18)27-23(19)14-17)12-16-4-3-6-21-20-5-1-2-7-24(20)28-25(16)21/h1-11,13-14H,12H2
InChIKeyWSJTZKWGGDXCSR-UHFFFAOYSA-N
XLogP8.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-iododibenzothiophene
CID 134337707
2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran
CID 135143716
3-iododibenzothiophene
CID 86150547
8-(phenanthren-2-ylmethyl)naphtho[2,1-b][1]benzothiole
CID 139338722
ethane;4-ethyldibenzothiophene
CID 123227550
2-(dibenzothiophen-4-ylmethyl)benzaldehyde
CID 13147279
2-[(2-methylphenyl)methyl]dibenzothiophene
CID 135219412
7-[2-(12H-fluoreno[1,2-b][1]benzothiol-12-yl)ethyl]-1-phenyldibenzofuran
CID 170286213
6-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242901
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 170131910
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-(2-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167349426

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran?
The IUPAC name of 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran (CID 170276111) is 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran.
What is the SMILES notation for 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran?
The canonical SMILES for 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran is Ic1ccc2c(c1)oc1cc(Cc3cccc4c3sc3ccccc34)ccc12.
What is the InChIKey of 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran?
The InChIKey is WSJTZKWGGDXCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15IOS/c26-17-9-11-19-18-10-8-15(13-22(18)27-23(19)14-17)12-16-4-3-6-21-20-5-1-2-7-24(20)28-25(16)21/h1-11,13-14H,12H2.
What are the key properties of 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran?
3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran has a molecular weight of 490.37 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran is sourced from PubChem (CID 170276111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).