3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline

C46H30N2S — CID 135164596

IUPAC3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c2)cc1
InChIInChI=1S/C46H30N2S/c1-2-13-35(14-3-1)47(36-25-23-32(24-26-36)34-22-21-31-11-4-5-12-33(31)27-34)37-15-10-16-38(28-37)48-43-19-8-6-17-39(43)41-29-42-40-18-7-9-20-45(40)49-46(42)30-44(41)48/h1-30H
InChIKeyCHKRYRZKJWTCQP-UHFFFAOYSA-N
MW642.83 g/mol
LogP13.44
Rot. Bonds5

About 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline

3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline (PubChem CID 135164596) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
PubChem CID135164596
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c2)cc1
InChIInChI=1S/C46H30N2S/c1-2-13-35(14-3-1)47(36-25-23-32(24-26-36)34-22-21-31-11-4-5-12-33(31)27-34)37-15-10-16-38(28-37)48-43-19-8-6-17-39(43)41-29-42-40-18-7-9-20-45(40)49-46(42)30-44(41)48/h1-30H
InChIKeyCHKRYRZKJWTCQP-UHFFFAOYSA-N
XLogP13.44
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;N-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-3-naphthalen-2-yl-N-phenylaniline;N-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-naphthalen-1-yl-N-phenylaniline
CID 158502718
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 146578915
4-(3-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 146577847
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 163486242
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
N,N-diphenyl-7-[3-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazol-9-amine
CID 90050702
3-carbazol-9-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578515
3-carbazol-9-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 146578512
N-(3-carbazol-9-ylphenyl)-2-dibenzothiophen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326177
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-4-(4-naphthalen-2-ylphenyl)aniline
CID 146577905
N-(3-carbazol-9-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-3-phenylaniline
CID 166566208
N-(3-carbazol-9-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)aniline
CID 166566072

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline?
The IUPAC name of 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline (CID 135164596) is 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline?
The canonical SMILES for 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)c2)cc1.
What is the InChIKey of 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline?
The InChIKey is CHKRYRZKJWTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-13-35(14-3-1)47(36-25-23-32(24-26-36)34-22-21-31-11-4-5-12-33(31)27-34)37-15-10-16-38(28-37)48-43-19-8-6-17-39(43)41-29-42-40-18-7-9-20-45(40)49-46(42)30-44(41)48/h1-30H.
What are the key properties of 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline?
3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline has a molecular weight of 642.83 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 135164596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).