2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline

C56H40N2S — CID 134273556

IUPAC2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5nc6sc7ccc(-c8cccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c8)cc7c6nc5c4)c3)cc21
InChIInChI=1S/C56H40N2S/c1-55(2)46-17-7-5-15-41(46)43-23-19-38(30-48(43)55)34-12-9-11-33(27-34)37-22-26-52-45(29-37)53-54(59-52)58-50-25-21-40(32-51(50)57-53)36-14-10-13-35(28-36)39-20-24-44-42-16-6-8-18-47(42)56(3,4)49(44)31-39/h5-32H,1-4H3
InChIKeyFJUIRQAXJWLFNN-UHFFFAOYSA-N
MW773.02 g/mol
LogP15.28
Rot. Bonds4

About 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline

2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline (PubChem CID 134273556) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline
PubChem CID134273556
Molecular FormulaC56H40N2S
Molecular Weight773.02 g/mol
Exact Mass772.29
IUPAC Name2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5nc6sc7ccc(-c8cccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c8)cc7c6nc5c4)c3)cc21
InChIInChI=1S/C56H40N2S/c1-55(2)46-17-7-5-15-41(46)43-23-19-38(30-48(43)55)34-12-9-11-33(27-34)37-22-26-52-45(29-37)53-54(59-52)58-50-25-21-40(32-51(50)57-53)36-14-10-13-35(28-36)39-20-24-44-42-16-6-8-18-47(42)56(3,4)49(44)31-39/h5-32H,1-4H3
InChIKeyFJUIRQAXJWLFNN-UHFFFAOYSA-N
XLogP15.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218384
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
2,9-bis[3-(3,5-diphenylphenyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzothiole
CID 88889286
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The IUPAC name of 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline (CID 134273556) is 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline.
What is the SMILES notation for 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The canonical SMILES for 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5nc6sc7ccc(-c8cccc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)c8)cc7c6nc5c4)c3)cc21.
What is the InChIKey of 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The InChIKey is FJUIRQAXJWLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-55(2)46-17-7-5-15-41(46)43-23-19-38(30-48(43)55)34-12-9-11-33(27-34)37-22-26-52-45(29-37)53-54(59-52)58-50-25-21-40(32-51(50)57-53)36-14-10-13-35(28-36)39-20-24-44-42-16-6-8-18-47(42)56(3,4)49(44)31-39/h5-32H,1-4H3.
What are the key properties of 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline has a molecular weight of 773.02 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline is sourced from PubChem (CID 134273556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).