2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole

C45H26N2OS — CID 70332039

IUPAC2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cccc6c5sc5ccccc56)ccc3-4)o2)cc1
InChIInChI=1S/C45H26N2OS/c1-2-11-27(12-3-1)43-46-47-44(48-43)29-22-24-34-33-23-21-28(30-16-10-17-36-35-15-6-9-20-41(35)49-42(30)36)25-39(33)45(40(34)26-29)37-18-7-4-13-31(37)32-14-5-8-19-38(32)45/h1-26H
InChIKeyMRJIUBYRTWPARN-UHFFFAOYSA-N
MW642.78 g/mol
LogP11.78
Rot. Bonds3

About 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole

2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 70332039) has the molecular formula C45H26N2OS and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
PubChem CID70332039
Molecular FormulaC45H26N2OS
Molecular Weight642.78 g/mol
Exact Mass642.18
IUPAC Name2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cccc6c5sc5ccccc56)ccc3-4)o2)cc1
InChIInChI=1S/C45H26N2OS/c1-2-11-27(12-3-1)43-46-47-44(48-43)29-22-24-34-33-23-21-28(30-16-10-17-36-35-15-6-9-20-41(35)49-42(30)36)25-39(33)45(40(34)26-29)37-18-7-4-13-31(37)32-14-5-8-19-38(32)45/h1-26H
InChIKeyMRJIUBYRTWPARN-UHFFFAOYSA-N
XLogP11.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332108
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118298525
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
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-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
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

Frequently Asked Questions

What is the IUPAC name of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole (CID 70332039) is 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5cccc6c5sc5ccccc56)ccc3-4)o2)cc1.
What is the InChIKey of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is MRJIUBYRTWPARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2OS/c1-2-11-27(12-3-1)43-46-47-44(48-43)29-22-24-34-33-23-21-28(30-16-10-17-36-35-15-6-9-20-41(35)49-42(30)36)25-39(33)45(40(34)26-29)37-18-7-4-13-31(37)32-14-5-8-19-38(32)45/h1-26H.
What are the key properties of 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole?
2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 642.78 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 70332039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).