(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine

C37H31NS — CID 145017085

IUPAC(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cccc2sc3ccccc3c12)c1cccc(-c2ccccc2)c1)C1=CC(C)CC=C1
InChIInChI=1S/C37H31NS/c1-25-12-9-15-29(22-25)27(3)38-34(31-17-10-16-30(24-31)28-13-5-4-6-14-28)23-26(2)32-19-11-21-36-37(32)33-18-7-8-20-35(33)39-36/h4-11,13-25H,3,12H2,1-2H3/b26-23+,38-34-
InChIKeyWZYGJFMSXYXURQ-BTSVCLGDSA-N
MW521.73 g/mol
LogP10.65
Rot. Bonds6

About (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine

(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine (PubChem CID 145017085) has the molecular formula C37H31NS and a molecular weight of 521.73 g/mol. Its IUPAC name is (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine
PubChem CID145017085
Molecular FormulaC37H31NS
Molecular Weight521.73 g/mol
Exact Mass521.22
IUPAC Name(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine
SMILESC=C(/N=C(/C=C(\C)c1cccc2sc3ccccc3c12)c1cccc(-c2ccccc2)c1)C1=CC(C)CC=C1
InChIInChI=1S/C37H31NS/c1-25-12-9-15-29(22-25)27(3)38-34(31-17-10-16-30(24-31)28-13-5-4-6-14-28)23-26(2)32-19-11-21-36-37(32)33-18-7-8-20-35(33)39-36/h4-11,13-25H,3,12H2,1-2H3/b26-23+,38-34-
InChIKeyWZYGJFMSXYXURQ-BTSVCLGDSA-N
XLogP10.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-dibenzothiophen-1-yl-1-phenyl-N-prop-1-en-2-ylbut-2-en-1-imine
CID 145017001
(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
CID 139418385
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
N-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine
CID 138618697
(E)-1-dibenzofuran-2-yl-3-(4-methylphenyl)-N-[1-(3-phenylphenyl)ethenyl]but-2-en-1-imine;2,4-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydro-1-benzothiophene;ethane;2-methoxy-2,3-dimethylbutane;2-methoxy-2-methylpropane;prop-1-ene
CID 144969357
(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431
ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
CID 142352880
N'-[1-(8-methyldibenzothiophen-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide;4-methyl-9H-fluorene;1-methyl-4-phenylbenzene
CID 145007171
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
2-methyl-2,3-dihydro-1H-indeno[5,4-b][1]benzothiole
CID 141137697
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948

Frequently Asked Questions

What is the IUPAC name of (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine?
The IUPAC name of (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine (CID 145017085) is (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine?
The canonical SMILES for (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine is C=C(/N=C(/C=C(\C)c1cccc2sc3ccccc3c12)c1cccc(-c2ccccc2)c1)C1=CC(C)CC=C1.
What is the InChIKey of (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine?
The InChIKey is WZYGJFMSXYXURQ-BTSVCLGDSA-N. The full InChI is InChI=1S/C37H31NS/c1-25-12-9-15-29(22-25)27(3)38-34(31-17-10-16-30(24-31)28-13-5-4-6-14-28)23-26(2)32-19-11-21-36-37(32)33-18-7-8-20-35(33)39-36/h4-11,13-25H,3,12H2,1-2H3/b26-23+,38-34-.
What are the key properties of (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine?
(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine has a molecular weight of 521.73 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine is sourced from PubChem (CID 145017085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).