ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene

C51H50N2S — CID 142453397

IUPACethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene
SMILESC=N/C(=C\Cc1ccc2sc3ccccc3c2c1-c1ccc(N(C)c2ccccc2)cc1)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C35H28N2S.2C7H8.C2H6/c1-36-31(25-11-5-3-6-12-25)23-19-27-20-24-33-35(30-15-9-10-16-32(30)38-33)34(27)26-17-21-29(22-18-26)37(2)28-13-7-4-8-14-28;2*1-7-5-3-2-4-6-7;1-2/h3-18,20-24H,1,19H2,2H3;2*2-6H,1H3;1-2H3/b31-23-;;;
InChIKeyHBBVGKCIDMZXEI-FMHWUKEBSA-N
MW723.04 g/mol
LogP14.79
Rot. Bonds7

About ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene

ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene (PubChem CID 142453397) has the molecular formula C51H50N2S and a molecular weight of 723.04 g/mol. Its IUPAC name is ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene.

Molecular Properties

Compound Nameethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene
PubChem CID142453397
Molecular FormulaC51H50N2S
Molecular Weight723.04 g/mol
Exact Mass722.37
IUPAC Nameethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene
SMILESC=N/C(=C\Cc1ccc2sc3ccccc3c2c1-c1ccc(N(C)c2ccccc2)cc1)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C35H28N2S.2C7H8.C2H6/c1-36-31(25-11-5-3-6-12-25)23-19-27-20-24-33-35(30-15-9-10-16-32(30)38-33)34(27)26-17-21-29(22-18-26)37(2)28-13-7-4-8-14-28;2*1-7-5-3-2-4-6-7;1-2/h3-18,20-24H,1,19H2,2H3;2*2-6H,1H3;1-2H3/b31-23-;;;
InChIKeyHBBVGKCIDMZXEI-FMHWUKEBSA-N
XLogP14.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 514.79
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

(Z)-3-[3-[1-[4-[(Z)-1-amino-3-phenylprop-1-enyl]phenyl]dibenzothiophen-2-yl]phenyl]-3-(methylideneamino)-1-phenylprop-2-en-1-amine;N-benzylmethanimine;toluene
CID 142453139
N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]dibenzothiophen-2-amine
CID 23593343
N-methyl-N-phenyldibenzothiophen-1-amine
CID 137491193
N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]-N-phenylaniline
CID 148708974
N,4-dimethyl-N-phenylaniline;ethane;toluene
CID 143203824
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
N3-Methyl-N3-phenylbenzo [b]thiophene-2,3-diamine hydrochloride
CID 140841356
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
N-(4-methylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156521449
4,4,5,5-tetramethyl-2-[1-(4-phenylphenyl)dibenzothiophen-2-yl]-1,3,2-dioxaborolane
CID 177281446
1-(2-hydroxydibenzothiophen-1-yl)dibenzothiophen-2-ol
CID 142742371

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene?
The IUPAC name of ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene (CID 142453397) is ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene.
What is the SMILES notation for ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene?
The canonical SMILES for ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene is C=N/C(=C\Cc1ccc2sc3ccccc3c2c1-c1ccc(N(C)c2ccccc2)cc1)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene?
The InChIKey is HBBVGKCIDMZXEI-FMHWUKEBSA-N. The full InChI is InChI=1S/C35H28N2S.2C7H8.C2H6/c1-36-31(25-11-5-3-6-12-25)23-19-27-20-24-33-35(30-15-9-10-16-32(30)38-33)34(27)26-17-21-29(22-18-26)37(2)28-13-7-4-8-14-28;2*1-7-5-3-2-4-6-7;1-2/h3-18,20-24H,1,19H2,2H3;2*2-6H,1H3;1-2H3/b31-23-;;;.
What are the key properties of ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene?
ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene has a molecular weight of 723.04 g/mol, XLogP of 14.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene is sourced from PubChem (CID 142453397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).