N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C37H31N3O — CID 89046561

IUPACN'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)c1ccc(CCCc2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C37H31N3O/c1-26(39-37(31-15-6-3-7-16-31)40-36(38)30-13-4-2-5-14-30)29-22-19-27(20-23-29)11-10-12-28-21-24-35-33(25-28)32-17-8-9-18-34(32)41-35/h2-9,13-25H,1,10-12H2,(H2,38,39,40)
InChIKeyVMRMRRINOVHGQV-UHFFFAOYSA-N
MW533.68 g/mol
LogP8.58
Rot. Bonds8

About N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 89046561) has the molecular formula C37H31N3O and a molecular weight of 533.68 g/mol. Its IUPAC name is N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID89046561
Molecular FormulaC37H31N3O
Molecular Weight533.68 g/mol
Exact Mass533.25
IUPAC NameN'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)c1ccc(CCCc2ccc3oc4ccccc4c3c2)cc1
InChIInChI=1S/C37H31N3O/c1-26(39-37(31-15-6-3-7-16-31)40-36(38)30-13-4-2-5-14-30)29-22-19-27(20-23-29)11-10-12-28-21-24-35-33(25-28)32-17-8-9-18-34(32)41-35/h2-9,13-25H,1,10-12H2,(H2,38,39,40)
InChIKeyVMRMRRINOVHGQV-UHFFFAOYSA-N
XLogP8.58
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6,10-bis(3-dibenzofuran-2-ylpropyl)triphenylen-2-yl]propyl]dibenzofuran
CID 59412017
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
3-dibenzofuran-2-ylpropan-1-amine chloride
CID 5351909
5-dibenzofuran-2-ylpentan-1-amine
CID 65300721
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
2-dibenzofuran-2-ylethanol
CID 567048
N'-[N-[[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-3-yl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 178110430
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 176798493
3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 166744297

Frequently Asked Questions

What is the IUPAC name of N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 89046561) is N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)c1ccc(CCCc2ccc3oc4ccccc4c3c2)cc1.
What is the InChIKey of N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is VMRMRRINOVHGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O/c1-26(39-37(31-15-6-3-7-16-31)40-36(38)30-13-4-2-5-14-30)29-22-19-27(20-23-29)11-10-12-28-21-24-35-33(25-28)32-17-8-9-18-34(32)41-35/h2-9,13-25H,1,10-12H2,(H2,38,39,40).
What are the key properties of N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 533.68 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[1-[4-(3-dibenzofuran-2-ylpropyl)phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 89046561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).