N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide

C56H45N3O2 — CID 163645200

IUPACN'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/C(C)=C(\N=C(/CC)c1ccc2c(c1)oc1cccc(C(=C)/N=C(\N=C(/C)c3ccccc3)c3ccccc3)c12)c1ccccc1C)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C56H45N3O2/c1-7-49(59-55(44-24-15-14-19-35(44)2)37(4)36(3)42-30-32-51-48(33-42)46-25-16-17-27-50(46)60-51)43-29-31-47-53(34-43)61-52-28-18-26-45(54(47)52)39(6)58-56(41-22-12-9-13-23-41)57-38(5)40-20-10-8-11-21-40/h8-34H,3,6-7H2,1-2,4-5H3/b55-37-,57-38+,58-56-,59-49+
InChIKeyIHQIVABNORLNIS-WHXHCYOASA-N
MW792.00 g/mol
LogP15.06
Rot. Bonds10

About N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide

N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 163645200) has the molecular formula C56H45N3O2 and a molecular weight of 792.00 g/mol. Its IUPAC name is N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID163645200
Molecular FormulaC56H45N3O2
Molecular Weight792.00 g/mol
Exact Mass791.35
IUPAC NameN'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/C(C)=C(\N=C(/CC)c1ccc2c(c1)oc1cccc(C(=C)/N=C(\N=C(/C)c3ccccc3)c3ccccc3)c12)c1ccccc1C)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C56H45N3O2/c1-7-49(59-55(44-24-15-14-19-35(44)2)37(4)36(3)42-30-32-51-48(33-42)46-25-16-17-27-50(46)60-51)43-29-31-47-53(34-43)61-52-28-18-26-45(54(47)52)39(6)58-56(41-22-12-9-13-23-41)57-38(5)40-20-10-8-11-21-40/h8-34H,3,6-7H2,1-2,4-5H3/b55-37-,57-38+,58-56-,59-49+
InChIKeyIHQIVABNORLNIS-WHXHCYOASA-N
XLogP15.06
TPSA63.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(8-methyldibenzofuran-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 145007215
N-[(Z)-but-2-en-2-yl]-1-dibenzofuran-2-ylpropan-1-imine
CID 170239405
N-[1-[9-(2-phenylcarbazol-9-yl)dibenzofuran-3-yl]propylidene]-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide
CID 146335675
N-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
N'-[1-(7-carbazol-9-yldibenzofuran-1-yl)ethenyl]-N-(1-naphthalen-2-ylethylidene)naphthalene-2-carboximidamide
CID 170283513
2-prop-1-en-2-yldibenzofuran
CID 142504770
1-dibenzofuran-1-yl-N-[1-[3-methyl-2-(2-methylphenyl)phenyl]ethenyl]ethanimine
CID 145016899
N'-[1-[8-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrodibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 144955838
2-[(3E)-4-dibenzothiophen-2-yl-3-methylpenta-1,3-dien-2-yl]dibenzofuran
CID 163588047
1-dibenzofuran-3-yl-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]ethanimine
CID 167072413
N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89046561
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034

Frequently Asked Questions

What is the IUPAC name of N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide (CID 163645200) is N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide is C=C(/C(C)=C(\N=C(/CC)c1ccc2c(c1)oc1cccc(C(=C)/N=C(\N=C(/C)c3ccccc3)c3ccccc3)c12)c1ccccc1C)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is IHQIVABNORLNIS-WHXHCYOASA-N. The full InChI is InChI=1S/C56H45N3O2/c1-7-49(59-55(44-24-15-14-19-35(44)2)37(4)36(3)42-30-32-51-48(33-42)46-25-16-17-27-50(46)60-51)43-29-31-47-53(34-43)61-52-28-18-26-45(54(47)52)39(6)58-56(41-22-12-9-13-23-41)57-38(5)40-20-10-8-11-21-40/h8-34H,3,6-7H2,1-2,4-5H3/b55-37-,57-38+,58-56-,59-49+.
What are the key properties of N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide?
N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 792.00 g/mol, XLogP of 15.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[7-[N-[(1Z)-3-dibenzofuran-2-yl-2-methyl-1-(2-methylphenyl)buta-1,3-dienyl]-C-ethylcarbonimidoyl]dibenzofuran-1-yl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 163645200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).