S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate

C66H54N4O3S3 — CID 141076192

IUPACS-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)cc1
InChIInChI=1S/C66H54N4O3S3/c1-43(71)74-37-34-46-16-31-64-58(40-46)55-10-4-7-13-61(55)68(64)52-25-19-49(20-26-52)67(50-21-27-53(28-22-50)69-62-14-8-5-11-56(62)59-41-47(17-32-65(59)69)35-38-75-44(2)72)51-23-29-54(30-24-51)70-63-15-9-6-12-57(63)60-42-48(18-33-66(60)70)36-39-76-45(3)73/h4-33,40-42H,34-39H2,1-3H3
InChIKeyOAVAKCIYCXVMPL-UHFFFAOYSA-N
MW1047.38 g/mol
LogP16.91
Rot. Bonds15

About S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate

S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate (PubChem CID 141076192) has the molecular formula C66H54N4O3S3 and a molecular weight of 1047.38 g/mol. Its IUPAC name is S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate
PubChem CID141076192
Molecular FormulaC66H54N4O3S3
Molecular Weight1047.38 g/mol
Exact Mass1046.34
IUPAC NameS-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)cc1
InChIInChI=1S/C66H54N4O3S3/c1-43(71)74-37-34-46-16-31-64-58(40-46)55-10-4-7-13-61(55)68(64)52-25-19-49(20-26-52)67(50-21-27-53(28-22-50)69-62-14-8-5-11-56(62)59-41-47(17-32-65(59)69)35-38-75-44(2)72)51-23-29-54(30-24-51)70-63-15-9-6-12-57(63)60-42-48(18-33-66(60)70)36-39-76-45(3)73/h4-33,40-42H,34-39H2,1-3H3
InChIKeyOAVAKCIYCXVMPL-UHFFFAOYSA-N
XLogP16.91
TPSA69.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.38
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate with MolForge

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Related Compounds

4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-N,N-bis[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]aniline
CID 71493884
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
6-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]ethyl]-N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 147484515
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
[9-[4-[4-[3-(hydroxymethyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]methanol
CID 58625620
3-(2-acetylsulfanylethyl)-1-phenylindole-2-carboxylic acid
CID 87917908
methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
4-(4-carbazol-9-ylphenyl)-N-[4-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3,6-diethylcarbazol-9-yl)phenyl]-4-[4-(N-[4-(3,6-diethylcarbazol-9-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 160593676
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150

Frequently Asked Questions

What is the IUPAC name of S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate (CID 141076192) is S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate is CC(=O)SCCc1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)c2ccc(-n3c4ccccc4c4cc(CCSC(C)=O)ccc43)cc2)cc1.
What is the InChIKey of S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate?
The InChIKey is OAVAKCIYCXVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N4O3S3/c1-43(71)74-37-34-46-16-31-64-58(40-46)55-10-4-7-13-61(55)68(64)52-25-19-49(20-26-52)67(50-21-27-53(28-22-50)69-62-14-8-5-11-56(62)59-41-47(17-32-65(59)69)35-38-75-44(2)72)51-23-29-54(30-24-51)70-63-15-9-6-12-57(63)60-42-48(18-33-66(60)70)36-39-76-45(3)73/h4-33,40-42H,34-39H2,1-3H3.
What are the key properties of S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate?
S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate has a molecular weight of 1047.38 g/mol, XLogP of 16.91, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[9-[4-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]-N-[4-[3-(2-acetylsulfanylethyl)carbazol-9-yl]phenyl]anilino]phenyl]carbazol-3-yl]ethyl] ethanethioate is sourced from PubChem (CID 141076192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).