4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene

C37H22S — CID 102194736

IUPAC4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C37H22S/c1-5-16-31-25(10-1)26-11-2-6-17-32(26)37(31)33-18-7-3-12-27(33)28-21-20-23(22-34(28)37)24-14-9-15-30-29-13-4-8-19-35(29)38-36(24)30/h1-22H
InChIKeyKOADUWUTOJAKFI-UHFFFAOYSA-N
MW498.65 g/mol
LogP10.06
Rot. Bonds1

About 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene

4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene (PubChem CID 102194736) has the molecular formula C37H22S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
PubChem CID102194736
Molecular FormulaC37H22S
Molecular Weight498.65 g/mol
Exact Mass498.14
IUPAC Name4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C37H22S/c1-5-16-31-25(10-1)26-11-2-6-17-32(26)37(31)33-18-7-3-12-27(33)28-21-20-23(22-34(28)37)24-14-9-15-30-29-13-4-8-19-35(29)38-36(24)30/h1-22H
InChIKeyKOADUWUTOJAKFI-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-yldibenzothiophene
CID 122413296
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene
CID 90128977
2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
CID 70332039
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
4-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yldibenzothiophene
CID 87946143
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
4-(3-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-ylphenyl)dibenzothiophene
CID 122413304
4-(2-phenylspiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-3'-yl)dibenzothiophene
CID 88558298
4-[4-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]phenyl]dibenzothiophene
CID 66686478

Frequently Asked Questions

What is the IUPAC name of 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene?
The IUPAC name of 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene (CID 102194736) is 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene.
What is the SMILES notation for 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene?
The canonical SMILES for 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene?
The InChIKey is KOADUWUTOJAKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22S/c1-5-16-31-25(10-1)26-11-2-6-17-32(26)37(31)33-18-7-3-12-27(33)28-21-20-23(22-34(28)37)24-14-9-15-30-29-13-4-8-19-35(29)38-36(24)30/h1-22H.
What are the key properties of 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene?
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene has a molecular weight of 498.65 g/mol, XLogP of 10.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene is sourced from PubChem (CID 102194736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).