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

C66H42N2S — CID 89491937

IUPAC4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C66H42N2S/c1-3-13-49(14-4-1)67(50-15-5-2-6-16-50)51-32-27-45(28-33-51)47-30-37-64-61(40-47)60-39-46(43-23-25-44(26-24-43)48-31-38-66-62(41-48)58-21-11-12-22-65(58)69-66)29-36-63(60)68(64)52-34-35-57-55-19-8-7-17-53(55)54-18-9-10-20-56(54)59(57)42-52/h1-42H
InChIKeyAQPCWUPMPBNAAB-UHFFFAOYSA-N
MW895.14 g/mol
LogP19.08
Rot. Bonds7

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

4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline (PubChem CID 89491937) has the molecular formula C66H42N2S and a molecular weight of 895.14 g/mol. Its IUPAC name is 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
PubChem CID89491937
Molecular FormulaC66H42N2S
Molecular Weight895.14 g/mol
Exact Mass894.31
IUPAC Name4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C66H42N2S/c1-3-13-49(14-4-1)67(50-15-5-2-6-16-50)51-32-27-45(28-33-51)47-30-37-64-61(40-47)60-39-46(43-23-25-44(26-24-43)48-31-38-66-62(41-48)58-21-11-12-22-65(58)69-66)29-36-63(60)68(64)52-34-35-57-55-19-8-7-17-53(55)54-18-9-10-20-56(54)59(57)42-52/h1-42H
InChIKeyAQPCWUPMPBNAAB-UHFFFAOYSA-N
XLogP19.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.14
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 89492158
N-(4-phenylphenyl)-N-[4-(9-triphenylen-2-ylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 89492006
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N-[4-[6-(3,6-diphenylcarbazol-9-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 89491964
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351069
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline
CID 90077208
N-[4-[6-[4-(N-dibenzofuran-2-ylanilino)phenyl]-9-dibenzothiophen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzofuran-2-amine
CID 149148527
4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 89492129
N-[4-[9-(8-methyldibenzothiophen-2-yl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90321254
8-carbazol-9-yl-N-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 90372249
N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-N-naphthalen-1-yltriphenylen-2-amine
CID 90321241
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline (CID 89491937) is 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.
What is the InChIKey of 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The InChIKey is AQPCWUPMPBNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2S/c1-3-13-49(14-4-1)67(50-15-5-2-6-16-50)51-32-27-45(28-33-51)47-30-37-64-61(40-47)60-39-46(43-23-25-44(26-24-43)48-31-38-66-62(41-48)58-21-11-12-22-65(58)69-66)29-36-63(60)68(64)52-34-35-57-55-19-8-7-17-53(55)54-18-9-10-20-56(54)59(57)42-52/h1-42H.
What are the key properties of 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 895.14 g/mol, XLogP of 19.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89491937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).