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

C49H28OS — CID 59133493

IUPAC4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
SMILESc1ccc2c(c1)-c1ccc(-c3cccc4c3oc3ccccc34)cc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C49H28OS/c1-5-19-41-33(11-1)35-25-23-29(31-15-9-17-39-37-13-3-7-21-45(37)50-47(31)39)27-43(35)49(41)42-20-6-2-12-34(42)36-26-24-30(28-44(36)49)32-16-10-18-40-38-14-4-8-22-46(38)51-48(32)40/h1-28H
InChIKeyGJKBVTURRWJAMX-UHFFFAOYSA-N
MW664.83 g/mol
LogP13.63
Rot. Bonds2

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

4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran (PubChem CID 59133493) has the molecular formula C49H28OS and a molecular weight of 664.83 g/mol. Its IUPAC name is 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran.

Molecular Properties

Compound Name4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
PubChem CID59133493
Molecular FormulaC49H28OS
Molecular Weight664.83 g/mol
Exact Mass664.19
IUPAC Name4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
SMILESc1ccc2c(c1)-c1ccc(-c3cccc4c3oc3ccccc34)cc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C49H28OS/c1-5-19-41-33(11-1)35-25-23-29(31-15-9-17-39-37-13-3-7-21-45(37)50-47(31)39)27-43(35)49(41)42-20-6-2-12-34(42)36-26-24-30(28-44(36)49)32-16-10-18-40-38-14-4-8-22-46(38)51-48(32)40/h1-28H
InChIKeyGJKBVTURRWJAMX-UHFFFAOYSA-N
XLogP13.63
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
4-(3-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 121381304
2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
CID 70332039
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-3-amine
CID 121424800
4'-dibenzothiophen-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483760
N-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 122593263
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-3-amine
CID 121425117
2-(4-dibenzofuran-4-ylphenyl)-7-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 67888522
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
N-(2-dibenzofuran-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine;N-(3-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine;N-(2-dibenzothiophen-2-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 157394349
N-(3-dibenzofuran-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine;N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzofuran-4-amine;N-(9,9-diphenylfluoren-2-yl)-N-phenyldibenzothiophen-4-amine
CID 162115385

Frequently Asked Questions

What is the IUPAC name of 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran?
The IUPAC name of 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran (CID 59133493) is 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran.
What is the SMILES notation for 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran?
The canonical SMILES for 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran is c1ccc2c(c1)-c1ccc(-c3cccc4c3oc3ccccc34)cc1C21c2ccccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran?
The InChIKey is GJKBVTURRWJAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28OS/c1-5-19-41-33(11-1)35-25-23-29(31-15-9-17-39-37-13-3-7-21-45(37)50-47(31)39)27-43(35)49(41)42-20-6-2-12-34(42)36-26-24-30(28-44(36)49)32-16-10-18-40-38-14-4-8-22-46(38)51-48(32)40/h1-28H.
What are the key properties of 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran?
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran has a molecular weight of 664.83 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran is sourced from PubChem (CID 59133493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).