3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

C54H36N2S — CID 118086520

IUPAC3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)cc4)c3)cc2)cc1
InChIInChI=1S/C54H36N2S/c1-3-13-37(14-4-1)38-29-32-44(33-30-38)55(43-16-5-2-6-17-43)45-18-11-15-41(35-45)39-25-27-40(28-26-39)42-31-34-50-48(36-42)46-19-7-9-21-49(46)56(50)51-22-12-24-53-54(51)47-20-8-10-23-52(47)57-53/h1-36H
InChIKeyWRLXOZTXNAABDU-UHFFFAOYSA-N
MW744.96 g/mol
LogP15.62
Rot. Bonds7

About 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 118086520) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
PubChem CID118086520
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)cc4)c3)cc2)cc1
InChIInChI=1S/C54H36N2S/c1-3-13-37(14-4-1)38-29-32-44(33-30-38)55(43-16-5-2-6-17-43)45-18-11-15-41(35-45)39-25-27-40(28-26-39)42-31-34-50-48(36-42)46-19-7-9-21-49(46)56(50)51-22-12-24-53-54(51)47-20-8-10-23-52(47)57-53/h1-36H
InChIKeyWRLXOZTXNAABDU-UHFFFAOYSA-N
XLogP15.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118086604
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
3-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086568
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
3-[2-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 118086690
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 163752073
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
9-dibenzothiophen-1-yl-3-[10-(3-phenylphenyl)phenanthren-3-yl]carbazole
CID 167289270
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (CID 118086520) is 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6sc7ccccc7c56)cc4)c3)cc2)cc1.
What is the InChIKey of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is WRLXOZTXNAABDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-3-13-37(14-4-1)38-29-32-44(33-30-38)55(43-16-5-2-6-17-43)45-18-11-15-41(35-45)39-25-27-40(28-26-39)42-31-34-50-48(36-42)46-19-7-9-21-49(46)56(50)51-22-12-24-53-54(51)47-20-8-10-23-52(47)57-53/h1-36H.
What are the key properties of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 744.96 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 118086520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).