2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline

C39H30N2S — CID 170131551

IUPAC2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline
SMILESCN(c1ccccc1/C=N\Cc1ccccc1)c1ccccc1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H30N2S/c1-41(36-19-8-5-14-31(36)27-40-26-28-12-3-2-4-13-28)37-20-9-6-15-32(37)29-22-24-30(25-23-29)33-17-11-18-35-34-16-7-10-21-38(34)42-39(33)35/h2-25,27H,26H2,1H3/b40-27-
InChIKeyWODQUQBNZKFQQO-DPVRLLIJSA-N
MW558.75 g/mol
LogP10.78
Rot. Bonds7

About 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline

2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline (PubChem CID 170131551) has the molecular formula C39H30N2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline.

Molecular Properties

Compound Name2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline
PubChem CID170131551
Molecular FormulaC39H30N2S
Molecular Weight558.75 g/mol
Exact Mass558.21
IUPAC Name2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline
SMILESCN(c1ccccc1/C=N\Cc1ccccc1)c1ccccc1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H30N2S/c1-41(36-19-8-5-14-31(36)27-40-26-28-12-3-2-4-13-28)37-20-9-6-15-32(37)29-22-24-30(25-23-29)33-17-11-18-35-34-16-7-10-21-38(34)42-39(33)35/h2-25,27H,26H2,1H3/b40-27-
InChIKeyWODQUQBNZKFQQO-DPVRLLIJSA-N
XLogP10.78
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
N-(2-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)naphthalen-1-amine
CID 167325325
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057

Frequently Asked Questions

What is the IUPAC name of 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline?
The IUPAC name of 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline (CID 170131551) is 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline.
What is the SMILES notation for 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline?
The canonical SMILES for 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline is CN(c1ccccc1/C=N\Cc1ccccc1)c1ccccc1-c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline?
The InChIKey is WODQUQBNZKFQQO-DPVRLLIJSA-N. The full InChI is InChI=1S/C39H30N2S/c1-41(36-19-8-5-14-31(36)27-40-26-28-12-3-2-4-13-28)37-20-9-6-15-32(37)29-22-24-30(25-23-29)33-17-11-18-35-34-16-7-10-21-38(34)42-39(33)35/h2-25,27H,26H2,1H3/b40-27-.
What are the key properties of 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline?
2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline has a molecular weight of 558.75 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-N-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-methylaniline is sourced from PubChem (CID 170131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).