3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline

C45H30N2S — CID 129134354

IUPAC3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(cnc6sc7ccccc7c65)c4)c3)cc2)cc1
InChIInChI=1S/C45H30N2S/c1-3-10-31(11-4-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-5-2-6-13-32)40-15-9-14-35(29-40)36-22-27-41-37(28-36)30-46-45-44(41)42-16-7-8-17-43(42)48-45/h1-30H
InChIKeyDJYHQTISQFONGN-UHFFFAOYSA-N
MW630.82 g/mol
LogP13.07
Rot. Bonds6

About 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline

3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 129134354) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID129134354
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC Name3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(cnc6sc7ccccc7c65)c4)c3)cc2)cc1
InChIInChI=1S/C45H30N2S/c1-3-10-31(11-4-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-5-2-6-13-32)40-15-9-14-35(29-40)36-22-27-41-37(28-36)30-46-45-44(41)42-16-7-8-17-43(42)48-45/h1-30H
InChIKeyDJYHQTISQFONGN-UHFFFAOYSA-N
XLogP13.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-dibenzothiophen-3-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134389
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline (CID 129134354) is 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5c(cnc6sc7ccccc7c65)c4)c3)cc2)cc1.
What is the InChIKey of 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is DJYHQTISQFONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-3-10-31(11-4-1)33-18-23-38(24-19-33)47(39-25-20-34(21-26-39)32-12-5-2-6-13-32)40-15-9-14-35(29-40)36-22-27-41-37(28-36)30-46-45-44(41)42-16-7-8-17-43(42)48-45/h1-30H.
What are the key properties of 3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline?
3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 630.82 g/mol, XLogP of 13.07, 6 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-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 129134354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).