3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole

C56H32N2OS2 — CID 90291742

IUPAC3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole
SMILESc1ccc2c(c1)oc1cccc(-n3c4ccccc4c4cc(-c5c(-c6ccc7c(c6)c6ccccc6n7-c6cccc7sc8ccccc8c67)sc6ccccc56)ccc43)c12
InChIInChI=1S/C56H32N2OS2/c1-6-18-42-35(13-1)40-31-33(27-29-44(40)57(42)46-20-11-23-49-54(46)37-15-3-8-22-48(37)59-49)53-38-16-4-10-25-51(38)61-56(53)34-28-30-45-41(32-34)36-14-2-7-19-43(36)58(45)47-21-12-26-52-55(47)39-17-5-9-24-50(39)60-52/h1-32H
InChIKeyJMSIOHGFGWIAIE-UHFFFAOYSA-N
MW813.02 g/mol
LogP16.70
Rot. Bonds4

About 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole

3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole (PubChem CID 90291742) has the molecular formula C56H32N2OS2 and a molecular weight of 813.02 g/mol. Its IUPAC name is 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole.

Molecular Properties

Compound Name3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole
PubChem CID90291742
Molecular FormulaC56H32N2OS2
Molecular Weight813.02 g/mol
Exact Mass812.20
IUPAC Name3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole
SMILESc1ccc2c(c1)oc1cccc(-n3c4ccccc4c4cc(-c5c(-c6ccc7c(c6)c6ccccc6n7-c6cccc7sc8ccccc8c67)sc6ccccc56)ccc43)c12
InChIInChI=1S/C56H32N2OS2/c1-6-18-42-35(13-1)40-31-33(27-29-44(40)57(42)46-20-11-23-49-54(46)37-15-3-8-22-48(37)59-49)53-38-16-4-10-25-51(38)61-56(53)34-28-30-45-41(32-34)36-14-2-7-19-43(36)58(45)47-21-12-26-52-55(47)39-17-5-9-24-50(39)60-52/h1-32H
InChIKeyJMSIOHGFGWIAIE-UHFFFAOYSA-N
XLogP16.70
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
3-[3-(3-carbazol-9-ylphenyl)phenyl]-9-dibenzofuran-1-ylcarbazole;3-(3-carbazol-9-yl-5-phenylphenyl)-9-dibenzofuran-1-ylcarbazole;3-[3-(3-carbazol-9-ylphenyl)phenyl]-9-dibenzothiophen-1-ylcarbazole
CID 159327948
9-(8-dibenzofuran-1-yldibenzothiophen-1-yl)carbazole
CID 170286447
3-dibenzofuran-4-yl-9-dibenzothiophen-1-ylcarbazole
CID 118458137
9-(7-dibenzofuran-2-yldibenzothiophen-1-yl)carbazole
CID 170688601
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
3-anthracen-9-yl-9-dibenzofuran-1-ylcarbazole
CID 118504741
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(3-anthracen-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90310025
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
CID 163630750
3-(6-carbazol-9-yl-2-pyridinyl)-9-dibenzothiophen-1-ylcarbazole;3-(6-dibenzofuran-2-yl-2-pyridinyl)-9-dibenzothiophen-1-ylcarbazole;9-dibenzothiophen-1-yl-3-(6-dibenzothiophen-2-yl-2-pyridinyl)carbazole
CID 160801081
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 118086520

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole?
The IUPAC name of 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole (CID 90291742) is 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole.
What is the SMILES notation for 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole?
The canonical SMILES for 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole is c1ccc2c(c1)oc1cccc(-n3c4ccccc4c4cc(-c5c(-c6ccc7c(c6)c6ccccc6n7-c6cccc7sc8ccccc8c67)sc6ccccc56)ccc43)c12.
What is the InChIKey of 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole?
The InChIKey is JMSIOHGFGWIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2OS2/c1-6-18-42-35(13-1)40-31-33(27-29-44(40)57(42)46-20-11-23-49-54(46)37-15-3-8-22-48(37)59-49)53-38-16-4-10-25-51(38)61-56(53)34-28-30-45-41(32-34)36-14-2-7-19-43(36)58(45)47-21-12-26-52-55(47)39-17-5-9-24-50(39)60-52/h1-32H.
What are the key properties of 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole?
3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole has a molecular weight of 813.02 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-dibenzofuran-1-ylcarbazol-3-yl)-1-benzothiophen-2-yl]-9-dibenzothiophen-1-ylcarbazole is sourced from PubChem (CID 90291742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).