N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran

C39H43N3O — CID 153369414

IUPACN-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran
SMILESC=CCc1ccc2oc3cccc(C)c3c2c1.CC.[H]/N=C(\N=C(N)\C(/C=C\C)=C\CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N3.C16H14O.C2H6/c1-3-8-18(9-4-2)20(22)24-21(23)19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-5-12-8-9-14-13(10-12)16-11(2)6-4-7-15(16)17-14;1-2/h3,5-15H,4H2,1-2H3,(H3,22,23,24);3-4,6-10H,1,5H2,2H3;1-2H3/b8-3-,18-9+;;
InChIKeyYUHQCYATJZISTE-DBEBDLAUSA-N
MW569.79 g/mol
LogP10.60
Rot. Bonds7

About N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran

N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran (PubChem CID 153369414) has the molecular formula C39H43N3O and a molecular weight of 569.79 g/mol. Its IUPAC name is N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran.

Molecular Properties

Compound NameN-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran
PubChem CID153369414
Molecular FormulaC39H43N3O
Molecular Weight569.79 g/mol
Exact Mass569.34
IUPAC NameN-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran
SMILESC=CCc1ccc2oc3cccc(C)c3c2c1.CC.[H]/N=C(\N=C(N)\C(/C=C\C)=C\CC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N3.C16H14O.C2H6/c1-3-8-18(9-4-2)20(22)24-21(23)19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-5-12-8-9-14-13(10-12)16-11(2)6-4-7-15(16)17-14;1-2/h3,5-15H,4H2,1-2H3,(H3,22,23,24);3-4,6-10H,1,5H2,2H3;1-2H3/b8-3-,18-9+;;
InChIKeyYUHQCYATJZISTE-DBEBDLAUSA-N
XLogP10.60
TPSA75.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
N-[cyclohexa-1,5-dien-1-yl-(8-methyldibenzofuran-1-yl)methylidene]-4-phenylbenzenecarboximidamide
CID 170143185
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636
8-(3-carbazol-9-yldibenzofuran-1-yl)-N'-(4-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide;toluene
CID 156643264
N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
8-[(E)-but-2-en-2-yl]-1-methyldibenzofuran
CID 153368866
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]methylidene]-3-phenylbenzenecarboximidamide
CID 156643402
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N'-(benzenecarboximidoyl)-4-phenyl-N-(3-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaen-20-yl)benzenecarboximidamide
CID 145327062

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran?
The IUPAC name of N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran (CID 153369414) is N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran.
What is the SMILES notation for N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran?
The canonical SMILES for N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran is C=CCc1ccc2oc3cccc(C)c3c2c1.CC.[H]/N=C(\N=C(N)\C(/C=C\C)=C\CC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran?
The InChIKey is YUHQCYATJZISTE-DBEBDLAUSA-N. The full InChI is InChI=1S/C21H23N3.C16H14O.C2H6/c1-3-8-18(9-4-2)20(22)24-21(23)19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-5-12-8-9-14-13(10-12)16-11(2)6-4-7-15(16)17-14;1-2/h3,5-15H,4H2,1-2H3,(H3,22,23,24);3-4,6-10H,1,5H2,2H3;1-2H3/b8-3-,18-9+;;.
What are the key properties of N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran?
N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran has a molecular weight of 569.79 g/mol, XLogP of 10.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran is sourced from PubChem (CID 153369414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).