3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]

C41H26OS2 — CID 177298129

IUPAC3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]
SMILESC1=CC2C(C=C1c1ccc(-c3cccc4sc5ccccc5c34)s1)Oc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C41H26OS2/c1-4-14-30-26(10-1)27-11-2-5-15-31(27)41(30)32-16-6-7-17-34(32)42-35-24-25(20-21-33(35)41)36-22-23-38(43-36)29-13-9-19-39-40(29)28-12-3-8-18-37(28)44-39/h1-24,33,35H
InChIKeyCWIARVHIESNXEF-UHFFFAOYSA-N
MW598.79 g/mol
LogP11.13
Rot. Bonds2

About 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]

3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene] (PubChem CID 177298129) has the molecular formula C41H26OS2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene].

Molecular Properties

Compound Name3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]
PubChem CID177298129
Molecular FormulaC41H26OS2
Molecular Weight598.79 g/mol
Exact Mass598.14
IUPAC Name3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]
SMILESC1=CC2C(C=C1c1ccc(-c3cccc4sc5ccccc5c34)s1)Oc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C41H26OS2/c1-4-14-30-26(10-1)27-11-2-5-15-31(27)41(30)32-16-6-7-17-34(32)42-35-24-25(20-21-33(35)41)36-22-23-38(43-36)29-13-9-19-39-40(29)28-12-3-8-18-37(28)44-39/h1-24,33,35H
InChIKeyCWIARVHIESNXEF-UHFFFAOYSA-N
XLogP11.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126722
2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126622
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 163821376
1-phenyldibenzothiophene;hydrobromide
CID 174679709
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
N-dibenzothiophen-1-yl-N-spiro[4b,8a-dihydrofluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 167095058
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-3-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 167177079
3-[2-(2-dibenzothiophen-1-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177298182
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
1-(4-fluorophenyl)dibenzothiophene
CID 21111722

Frequently Asked Questions

What is the IUPAC name of 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]?
The IUPAC name of 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene] (CID 177298129) is 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene].
What is the SMILES notation for 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]?
The canonical SMILES for 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene] is C1=CC2C(C=C1c1ccc(-c3cccc4sc5ccccc5c34)s1)Oc1ccccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]?
The InChIKey is CWIARVHIESNXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26OS2/c1-4-14-30-26(10-1)27-11-2-5-15-31(27)41(30)32-16-6-7-17-34(32)42-35-24-25(20-21-33(35)41)36-22-23-38(43-36)29-13-9-19-39-40(29)28-12-3-8-18-37(28)44-39/h1-24,33,35H.
What are the key properties of 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]?
3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene] has a molecular weight of 598.79 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene] is sourced from PubChem (CID 177298129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).