3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole

C58H37NO2S — CID 134511649

IUPAC3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
SMILESCc1ccc2oc3c(-c4ccc5c(c4)c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccc5c(c4)C(C)(C)c4ccc6c(sc7ccccc76)c4-5)cccc3c2c1
InChIInChI=1S/C58H37NO2S/c1-32-18-27-52-46(28-32)41-15-9-13-37(56(41)61-52)34-20-26-50-45(30-34)44-29-33(36-12-8-14-40-38-10-4-6-16-51(38)60-55(36)40)19-25-49(44)59(50)35-21-22-43-48(31-35)58(2,3)47-24-23-42-39-11-5-7-17-53(39)62-57(42)54(43)47/h4-31H,1-3H3
InChIKeyLFIWQDWSDWLJPC-UHFFFAOYSA-N
MW812.01 g/mol
LogP16.90
Rot. Bonds3

About 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole

3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole (PubChem CID 134511649) has the molecular formula C58H37NO2S and a molecular weight of 812.01 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
PubChem CID134511649
Molecular FormulaC58H37NO2S
Molecular Weight812.01 g/mol
Exact Mass811.25
IUPAC Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
SMILESCc1ccc2oc3c(-c4ccc5c(c4)c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccc5c(c4)C(C)(C)c4ccc6c(sc7ccccc76)c4-5)cccc3c2c1
InChIInChI=1S/C58H37NO2S/c1-32-18-27-52-46(28-32)41-15-9-13-37(56(41)61-52)34-20-26-50-45(30-34)44-29-33(36-12-8-14-40-38-10-4-6-16-51(38)60-55(36)40)19-25-49(44)59(50)35-21-22-43-48(31-35)58(2,3)47-24-23-42-39-11-5-7-17-53(39)62-57(42)54(43)47/h4-31H,1-3H3
InChIKeyLFIWQDWSDWLJPC-UHFFFAOYSA-N
XLogP16.90
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.01
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098976
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole
CID 134511671
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-2-yl-6-dibenzofuran-4-yl-9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 137474285
9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-3-(4-naphthalen-1-ylphenyl)carbazole
CID 118098849
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
10-dibenzofuran-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-4-yl-7,7-dimethylfluoreno[4,3-b][1]benzothiole;4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)dibenzofuran;10-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiole
CID 159241680
3-dibenzofuran-2-yl-9-triphenylen-2-ylcarbazole;3-dibenzofuran-4-yl-9-triphenylen-2-ylcarbazole;3-dibenzofuran-2-yl-9-(3-triphenylen-2-ylphenyl)carbazole;3-dibenzothiophen-2-yl-9-triphenylen-2-ylcarbazole;3-dibenzothiophen-2-yl-9-(3-triphenylen-2-ylphenyl)carbazole;3-(9,9-dimethylfluoren-2-yl)-9-triphenylen-2-ylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-triphenylen-2-ylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-(3-triphenylen-2-ylphenyl)carbazole
CID 159085521
9-[3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)phenyl]-3,6-diphenylcarbazole
CID 118098909
2-(9,9-dimethylfluoren-2-yl)triphenylene;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;2-(3,5-diphenylphenyl)triphenylene;2-[3-(3-phenylphenyl)phenyl]triphenylene;2-(3-phenylphenyl)triphenylene;9-triphenylen-2-ylcarbazole;2-triphenylen-2-yldibenzofuran;4-triphenylen-2-yldibenzofuran;2-triphenylen-2-yldibenzothiophene;4-triphenylen-2-yldibenzothiophene
CID 158307851

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole?
The IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole (CID 134511649) is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole.
What is the SMILES notation for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole?
The canonical SMILES for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole is Cc1ccc2oc3c(-c4ccc5c(c4)c4cc(-c6cccc7c6oc6ccccc67)ccc4n5-c4ccc5c(c4)C(C)(C)c4ccc6c(sc7ccccc76)c4-5)cccc3c2c1.
What is the InChIKey of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole?
The InChIKey is LFIWQDWSDWLJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO2S/c1-32-18-27-52-46(28-32)41-15-9-13-37(56(41)61-52)34-20-26-50-45(30-34)44-29-33(36-12-8-14-40-38-10-4-6-16-51(38)60-55(36)40)19-25-49(44)59(50)35-21-22-43-48(31-35)58(2,3)47-24-23-42-39-11-5-7-17-53(39)62-57(42)54(43)47/h4-31H,1-3H3.
What are the key properties of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole?
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole has a molecular weight of 812.01 g/mol, XLogP of 16.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(8-methyldibenzofuran-4-yl)carbazole is sourced from PubChem (CID 134511649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).