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

C57H37NOS — CID 118098946

IUPAC3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C57H37NOS/c1-57(2)48-28-27-44-42-14-7-9-18-53(42)60-56(44)54(48)45-26-25-39(33-49(45)57)58-50-29-23-37(36-21-19-35(20-22-36)34-11-4-3-5-12-34)31-46(50)47-32-38(24-30-51(47)58)40-15-10-16-43-41-13-6-8-17-52(41)59-55(40)43/h3-33H,1-2H3
InChIKeyMDDUAGNKAKLTBO-UHFFFAOYSA-N
MW784.00 g/mol
LogP16.36
Rot. Bonds4

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

3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole (PubChem CID 118098946) has the molecular formula C57H37NOS and a molecular weight of 784.00 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole
PubChem CID118098946
Molecular FormulaC57H37NOS
Molecular Weight784.00 g/mol
Exact Mass783.26
IUPAC Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C57H37NOS/c1-57(2)48-28-27-44-42-14-7-9-18-53(42)60-56(44)54(48)45-26-25-39(33-49(45)57)58-50-29-23-37(36-21-19-35(20-22-36)34-11-4-3-5-12-34)31-46(50)47-32-38(24-30-51(47)58)40-15-10-16-43-41-13-6-8-17-52(41)59-55(40)43/h3-33H,1-2H3
InChIKeyMDDUAGNKAKLTBO-UHFFFAOYSA-N
XLogP16.36
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(4-phenylphenyl)carbazole?
The IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole (CID 118098946) is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole is CC1(C)c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole?
The InChIKey is MDDUAGNKAKLTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NOS/c1-57(2)48-28-27-44-42-14-7-9-18-53(42)60-56(44)54(48)45-26-25-39(33-49(45)57)58-50-29-23-37(36-21-19-35(20-22-36)34-11-4-3-5-12-34)31-46(50)47-32-38(24-30-51(47)58)40-15-10-16-43-41-13-6-8-17-52(41)59-55(40)43/h3-33H,1-2H3.
What are the key properties of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole?
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)carbazole has a molecular weight of 784.00 g/mol, XLogP of 16.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-phenylphenyl)carbazole is sourced from PubChem (CID 118098946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).