4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline

C78H48N2OS — CID 89492237

IUPAC4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C78H48N2OS/c1-2-14-55(15-3-1)79(57-40-34-51(35-41-57)59-22-13-27-76-77(59)68-21-9-11-26-75(68)82-76)56-38-32-50(33-39-56)54-37-45-73-71(47-54)70-46-53(49-28-30-52(31-29-49)60-23-12-24-67-66-20-8-10-25-74(66)81-78(60)67)36-44-72(70)80(73)58-42-43-65-63-18-5-4-16-61(63)62-17-6-7-19-64(62)69(65)48-58/h1-48H
InChIKeyQSOQHUBHFBODFB-UHFFFAOYSA-N
MW1061.32 g/mol
LogP22.65
Rot. Bonds8

About 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline

4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline (PubChem CID 89492237) has the molecular formula C78H48N2OS and a molecular weight of 1061.32 g/mol. Its IUPAC name is 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline
PubChem CID89492237
Molecular FormulaC78H48N2OS
Molecular Weight1061.32 g/mol
Exact Mass1060.35
IUPAC Name4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C78H48N2OS/c1-2-14-55(15-3-1)79(57-40-34-51(35-41-57)59-22-13-27-76-77(59)68-21-9-11-26-75(68)82-76)56-38-32-50(33-39-56)54-37-45-73-71(47-54)70-46-53(49-28-30-52(31-29-49)60-23-12-24-67-66-20-8-10-25-74(66)81-78(60)67)36-44-72(70)80(73)58-42-43-65-63-18-5-4-16-61(63)62-17-6-7-19-64(62)69(65)48-58/h1-48H
InChIKeyQSOQHUBHFBODFB-UHFFFAOYSA-N
XLogP22.65
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.32
LogP ≤ 522.65
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline?
The IUPAC name of 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline (CID 89492237) is 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline?
The canonical SMILES for 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline?
The InChIKey is QSOQHUBHFBODFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N2OS/c1-2-14-55(15-3-1)79(57-40-34-51(35-41-57)59-22-13-27-76-77(59)68-21-9-11-26-75(68)82-76)56-38-32-50(33-39-56)54-37-45-73-71(47-54)70-46-53(49-28-30-52(31-29-49)60-23-12-24-67-66-20-8-10-25-74(66)81-78(60)67)36-44-72(70)80(73)58-42-43-65-63-18-5-4-16-61(63)62-17-6-7-19-64(62)69(65)48-58/h1-48H.
What are the key properties of 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline?
4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline has a molecular weight of 1061.32 g/mol, XLogP of 22.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-dibenzofuran-4-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-1-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 89492237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).