N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide

C45H29N3O2 — CID 176837498

IUPACN-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cccc2oc3ccccc3c12)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H29N3O2/c46-44(33-17-9-15-31(27-33)30-13-2-1-3-14-30)48-45(38-22-11-25-41-42(38)37-19-5-7-24-40(37)49-41)47-28-29-12-8-16-32(26-29)34-20-10-21-36-35-18-4-6-23-39(35)50-43(34)36/h1-28,46H/b46-44+,47-28+,48-45+
InChIKeyQIZQQRCXVKPVKA-DMSGFAHLSA-N
MW643.75 g/mol
LogP11.71
Rot. Bonds5

About N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide

N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide (PubChem CID 176837498) has the molecular formula C45H29N3O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
PubChem CID176837498
Molecular FormulaC45H29N3O2
Molecular Weight643.75 g/mol
Exact Mass643.23
IUPAC NameN-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cccc2oc3ccccc3c12)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H29N3O2/c46-44(33-17-9-15-31(27-33)30-13-2-1-3-14-30)48-45(38-22-11-25-41-42(38)37-19-5-7-24-40(37)49-41)47-28-29-12-8-16-32(26-29)34-20-10-21-36-35-18-4-6-23-39(35)50-43(34)36/h1-28,46H/b46-44+,47-28+,48-45+
InChIKeyQIZQQRCXVKPVKA-DMSGFAHLSA-N
XLogP11.71
TPSA74.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(dibenzofuran-1-ylmethylideneamino)-[3-phenyl-5-(3-phenylphenyl)phenyl]methylidene]dibenzofuran-4-carboximidamide
CID 176831362
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
N-[(benzylideneamino)-(3,5-diphenylphenyl)methylidene]-6-phenyldibenzofuran-4-carboximidamide
CID 176837504
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
CID 163703130
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
7-[3-(3,5-diphenylphenyl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162495178
(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
CID 139418385

Frequently Asked Questions

What is the IUPAC name of N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide?
The IUPAC name of N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide (CID 176837498) is N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide is [H]/N=C(/N=C(/N=C/c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cccc2oc3ccccc3c12)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide?
The InChIKey is QIZQQRCXVKPVKA-DMSGFAHLSA-N. The full InChI is InChI=1S/C45H29N3O2/c46-44(33-17-9-15-31(27-33)30-13-2-1-3-14-30)48-45(38-22-11-25-41-42(38)37-19-5-7-24-40(37)49-41)47-28-29-12-8-16-32(26-29)34-20-10-21-36-35-18-4-6-23-39(35)50-43(34)36/h1-28,46H/b46-44+,47-28+,48-45+.
What are the key properties of N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide?
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide has a molecular weight of 643.75 g/mol, XLogP of 11.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 176837498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).