9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole

C58H34N4S2 — CID 90294489

IUPAC9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C58H34N4S2/c1-2-14-35(15-3-1)44-34-45(36-28-30-48-42(32-36)38-16-4-8-20-46(38)61(48)50-22-12-26-54-56(50)40-18-6-10-24-52(40)63-54)60-58(59-44)37-29-31-49-43(33-37)39-17-5-9-21-47(39)62(49)51-23-13-27-55-57(51)41-19-7-11-25-53(41)64-55/h1-34H
InChIKeyLOTJTEZLMKZZCK-UHFFFAOYSA-N
MW851.07 g/mol
LogP16.41
Rot. Bonds5

About 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole

9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole (PubChem CID 90294489) has the molecular formula C58H34N4S2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole
PubChem CID90294489
Molecular FormulaC58H34N4S2
Molecular Weight851.07 g/mol
Exact Mass850.22
IUPAC Name9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C58H34N4S2/c1-2-14-35(15-3-1)44-34-45(36-28-30-48-42(32-36)38-16-4-8-20-46(38)61(48)50-22-12-26-54-56(50)40-18-6-10-24-52(40)63-54)60-58(59-44)37-29-31-49-43(33-37)39-17-5-9-21-47(39)62(49)51-23-13-27-55-57(51)41-19-7-11-25-53(41)64-55/h1-34H
InChIKeyLOTJTEZLMKZZCK-UHFFFAOYSA-N
XLogP16.41
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole?
The IUPAC name of 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole (CID 90294489) is 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole?
The canonical SMILES for 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole is c1ccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole?
The InChIKey is LOTJTEZLMKZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2/c1-2-14-35(15-3-1)44-34-45(36-28-30-48-42(32-36)38-16-4-8-20-46(38)61(48)50-22-12-26-54-56(50)40-18-6-10-24-52(40)63-54)60-58(59-44)37-29-31-49-43(33-37)39-17-5-9-21-47(39)62(49)51-23-13-27-55-57(51)41-19-7-11-25-53(41)64-55/h1-34H.
What are the key properties of 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole?
9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole has a molecular weight of 851.07 g/mol, XLogP of 16.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole is sourced from PubChem (CID 90294489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).