2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole

C64H36N4O2S — CID 88878147

IUPAC2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole
SMILESc1ccc2c(c1)oc1c(-c3cc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7sc8ccccc8c7c6)cc54)n3)cccc12
InChIInChI=1S/C64H36N4O2S/c1-7-23-55-40(13-1)42-30-27-38(37-28-31-56-50(33-37)41-14-2-6-22-54(41)67(56)39-29-32-61-51(35-39)45-17-5-10-26-60(45)71-61)34-57(42)68(55)64-65-52(48-20-11-18-46-43-15-3-8-24-58(43)69-62(46)48)36-53(66-64)49-21-12-19-47-44-16-4-9-25-59(44)70-63(47)49/h1-36H
InChIKeyWLCWPRIZKJXIAF-UHFFFAOYSA-N
MW925.08 g/mol
LogP17.84
Rot. Bonds5

About 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole

2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole (PubChem CID 88878147) has the molecular formula C64H36N4O2S and a molecular weight of 925.08 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole
PubChem CID88878147
Molecular FormulaC64H36N4O2S
Molecular Weight925.08 g/mol
Exact Mass924.26
IUPAC Name2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole
SMILESc1ccc2c(c1)oc1c(-c3cc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7sc8ccccc8c7c6)cc54)n3)cccc12
InChIInChI=1S/C64H36N4O2S/c1-7-23-55-40(13-1)42-30-27-38(37-28-31-56-50(33-37)41-14-2-6-22-54(41)67(56)39-29-32-61-51(35-39)45-17-5-10-26-60(45)71-61)34-57(42)68(55)64-65-52(48-20-11-18-46-43-15-3-8-24-58(43)69-62(46)48)36-53(66-64)49-21-12-19-47-44-16-4-9-25-59(44)70-63(47)49/h1-36H
InChIKeyWLCWPRIZKJXIAF-UHFFFAOYSA-N
XLogP17.84
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.08
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole?
The IUPAC name of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole (CID 88878147) is 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole.
What is the SMILES notation for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole?
The canonical SMILES for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole is c1ccc2c(c1)oc1c(-c3cc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7sc8ccccc8c7c6)cc54)n3)cccc12.
What is the InChIKey of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole?
The InChIKey is WLCWPRIZKJXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N4O2S/c1-7-23-55-40(13-1)42-30-27-38(37-28-31-56-50(33-37)41-14-2-6-22-54(41)67(56)39-29-32-61-51(35-39)45-17-5-10-26-60(45)71-61)34-57(42)68(55)64-65-52(48-20-11-18-46-43-15-3-8-24-58(43)69-62(46)48)36-53(66-64)49-21-12-19-47-44-16-4-9-25-59(44)70-63(47)49/h1-36H.
What are the key properties of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole?
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole has a molecular weight of 925.08 g/mol, XLogP of 17.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4,6-di(dibenzofuran-4-yl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 88878147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).