4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline

C78H49N3S — CID 89492129

IUPAC4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C78H49N3S/c1-2-15-55(16-3-1)79(57-41-33-52(34-42-57)60-24-14-25-69-68-23-10-13-28-77(68)82-78(60)69)56-37-29-50(30-38-56)53-35-45-75-71(47-53)72-48-54(51-31-39-58(40-32-51)80-73-26-11-8-21-66(73)67-22-9-12-27-74(67)80)36-46-76(72)81(75)59-43-44-65-63-19-5-4-17-61(63)62-18-6-7-20-64(62)70(65)49-59/h1-49H
InChIKeyHLIYJTKNNWHYDI-UHFFFAOYSA-N
MW1060.34 g/mol
LogP22.18
Rot. Bonds8

About 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline

4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline (PubChem CID 89492129) has the molecular formula C78H49N3S and a molecular weight of 1060.34 g/mol. Its IUPAC name is 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
PubChem CID89492129
Molecular FormulaC78H49N3S
Molecular Weight1060.34 g/mol
Exact Mass1059.36
IUPAC Name4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C78H49N3S/c1-2-15-55(16-3-1)79(57-41-33-52(34-42-57)60-24-14-25-69-68-23-10-13-28-77(68)82-78(60)69)56-37-29-50(30-38-56)53-35-45-75-71(47-53)72-48-54(51-31-39-58(40-32-51)80-73-26-11-8-21-66(73)67-22-9-12-27-74(67)80)36-46-76(72)81(75)59-43-44-65-63-19-5-4-17-61(63)62-18-6-7-20-64(62)70(65)49-59/h1-49H
InChIKeyHLIYJTKNNWHYDI-UHFFFAOYSA-N
XLogP22.18
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.34
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
N-(4-carbazol-9-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 177079934
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585174
N-(4-carbazol-9-ylphenyl)-4-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 70808732
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline
CID 89492150
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170666353
5-(4-dibenzothiophen-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;9-phenyl-3-triphenylen-2-ylcarbazole;9-(3-triphenylen-2-ylphenyl)carbazole
CID 160956728
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 160850251
4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 89491937
N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 89492158

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline?
The IUPAC name of 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline (CID 89492129) is 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline?
The canonical SMILES for 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline?
The InChIKey is HLIYJTKNNWHYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49N3S/c1-2-15-55(16-3-1)79(57-41-33-52(34-42-57)60-24-14-25-69-68-23-10-13-28-77(68)82-78(60)69)56-37-29-50(30-38-56)53-35-45-75-71(47-53)72-48-54(51-31-39-58(40-32-51)80-73-26-11-8-21-66(73)67-22-9-12-27-74(67)80)36-46-76(72)81(75)59-43-44-65-63-19-5-4-17-61(63)62-18-6-7-20-64(62)70(65)49-59/h1-49H.
What are the key properties of 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline?
4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline has a molecular weight of 1060.34 g/mol, XLogP of 22.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 89492129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).