4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene

C47H45NS3 — CID 145067584

IUPAC4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
SMILESC/C=C\c1c(C)sc2ccccc12.C=C.C=Cc1sc2ccccc2c1/C=C\C.CN(C)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C20H17NS.C13H12S.C12H12S.C2H4/c1-21(2)16-10-7-14(8-11-16)15-9-12-20-18(13-15)17-5-3-4-6-19(17)22-20;1-3-7-10-11-8-5-6-9-13(11)14-12(10)4-2;1-3-6-10-9(2)13-12-8-5-4-7-11(10)12;1-2/h3-13H,1-2H3;3-9H,2H2,1H3;3-8H,1-2H3;1-2H2/b;7-3-;6-3-;
InChIKeyBKXVIJMZKALOMH-YXLQLZOBSA-N
MW720.09 g/mol
LogP15.41
Rot. Bonds5

About 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene

4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene (PubChem CID 145067584) has the molecular formula C47H45NS3 and a molecular weight of 720.09 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
PubChem CID145067584
Molecular FormulaC47H45NS3
Molecular Weight720.09 g/mol
Exact Mass719.27
IUPAC Name4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
SMILESC/C=C\c1c(C)sc2ccccc12.C=C.C=Cc1sc2ccccc2c1/C=C\C.CN(C)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C20H17NS.C13H12S.C12H12S.C2H4/c1-21(2)16-10-7-14(8-11-16)15-9-12-20-18(13-15)17-5-3-4-6-19(17)22-20;1-3-7-10-11-8-5-6-9-13(11)14-12(10)4-2;1-3-6-10-9(2)13-12-8-5-4-7-11(10)12;1-2/h3-13H,1-2H3;3-9H,2H2,1H3;3-8H,1-2H3;1-2H2/b;7-3-;6-3-;
InChIKeyBKXVIJMZKALOMH-YXLQLZOBSA-N
XLogP15.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.09
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;1-N-(8-dibenzofuran-2-yldibenzothiophen-2-yl)-1-N-methyl-3-N,3-N-diphenylbenzene-1,3-diamine;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145430425
1-[10-[2-[4-[10-dibenzothiophen-2-yl-9-[2-[4-[10-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-9-(2-phenylphenyl)anthracen-2-yl]phenyl]phenyl]anthracen-2-yl]phenyl]phenyl]anthracen-9-yl]dibenzothiophene
CID 146539717
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,10-bis(ethenyl)phenanthren-2-amine
CID 134444644
3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
CID 167295274
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
4-dibenzothiophen-2-yl-5-[(Z)-2-(2-methyl-1-benzothiophen-3-yl)ethenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidine;ethane;N-methylmethanamine;prop-1-ene
CID 145186568
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
2-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-1,3,5-triazine
CID 167197211
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The IUPAC name of 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene (CID 145067584) is 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene.
What is the SMILES notation for 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The canonical SMILES for 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene is C/C=C\c1c(C)sc2ccccc12.C=C.C=Cc1sc2ccccc2c1/C=C\C.CN(C)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
The InChIKey is BKXVIJMZKALOMH-YXLQLZOBSA-N. The full InChI is InChI=1S/C20H17NS.C13H12S.C12H12S.C2H4/c1-21(2)16-10-7-14(8-11-16)15-9-12-20-18(13-15)17-5-3-4-6-19(17)22-20;1-3-7-10-11-8-5-6-9-13(11)14-12(10)4-2;1-3-6-10-9(2)13-12-8-5-4-7-11(10)12;1-2/h3-13H,1-2H3;3-9H,2H2,1H3;3-8H,1-2H3;1-2H2/b;7-3-;6-3-;.
What are the key properties of 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene?
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene has a molecular weight of 720.09 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene is sourced from PubChem (CID 145067584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).