3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

C57H35NO2S — CID 118098976

IUPAC3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C57H35NO2S/c1-57(2)46-26-25-42-39-13-5-8-20-52(39)61-56(42)53(46)43-24-23-34(31-47(43)57)58-48-27-21-32(35-14-9-16-40-37-11-3-6-18-50(37)59-54(35)40)29-44(48)45-30-33(22-28-49(45)58)36-15-10-17-41-38-12-4-7-19-51(38)60-55(36)41/h3-31H,1-2H3
InChIKeyKCIZYZNZZQXGFE-UHFFFAOYSA-N
MW797.98 g/mol
LogP16.59
Rot. Bonds3

About 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (PubChem CID 118098976) has the molecular formula C57H35NO2S and a molecular weight of 797.98 g/mol. Its IUPAC name is 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.

Molecular Properties

Compound Name3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
PubChem CID118098976
Molecular FormulaC57H35NO2S
Molecular Weight797.98 g/mol
Exact Mass797.24
IUPAC Name3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C57H35NO2S/c1-57(2)46-26-25-42-39-13-5-8-20-52(39)61-56(42)53(46)43-24-23-34(31-47(43)57)58-48-27-21-32(35-14-9-16-40-37-11-3-6-18-50(37)59-54(35)40)29-44(48)45-30-33(22-28-49(45)58)36-15-10-17-41-38-12-4-7-19-51(38)60-55(36)41/h3-31H,1-2H3
InChIKeyKCIZYZNZZQXGFE-UHFFFAOYSA-N
XLogP16.59
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.98
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511649
9-(4-dibenzofuran-4-ylphenyl)-3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118099189
3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098959
3-dibenzofuran-2-yl-9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]carbazole
CID 158048985
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511671
9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-3-(4-naphthalen-1-ylphenyl)carbazole
CID 118098849
9-[3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)phenyl]-3,6-diphenylcarbazole
CID 118098909
3-dibenzofuran-4-yl-6-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-9-phenylcarbazole;6-dibenzofuran-4-yl-2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-9-phenylcarbazole;3-dibenzothiophen-4-yl-6-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-9-phenylcarbazole
CID 159827512
5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 90225202
9-(3-dibenzofuran-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-2-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(4-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-triphenylen-2-ylcarbazole
CID 159453257
9-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-3-dibenzofuran-4-ylcarbazole
CID 87156778
3-dibenzofuran-2-yl-6-dibenzofuran-4-yl-9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 137474285

Frequently Asked Questions

What is the IUPAC name of 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The IUPAC name of 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (CID 118098976) is 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.
What is the SMILES notation for 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The canonical SMILES for 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is CC1(C)c2cc(-n3c4ccc(-c5cccc6c5oc5ccccc56)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The InChIKey is KCIZYZNZZQXGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NO2S/c1-57(2)46-26-25-42-39-13-5-8-20-52(39)61-56(42)53(46)43-24-23-34(31-47(43)57)58-48-27-21-32(35-14-9-16-40-37-11-3-6-18-50(37)59-54(35)40)29-44(48)45-30-33(22-28-49(45)58)36-15-10-17-41-38-12-4-7-19-51(38)60-55(36)41/h3-31H,1-2H3.
What are the key properties of 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole has a molecular weight of 797.98 g/mol, XLogP of 16.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is sourced from PubChem (CID 118098976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).