N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide

C45H33N3O — CID 170248532

IUPACN'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C\c1cccc2oc3cccc(C4C=CC=CC4)c3c12)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C45H33N3O/c46-44(36-16-8-3-9-17-36)48-45(37-28-26-34(27-29-37)33-24-22-32(23-25-33)31-12-4-1-5-13-31)47-30-38-18-10-20-40-42(38)43-39(19-11-21-41(43)49-40)35-14-6-2-7-15-35/h1-14,16-30,35,46H,15H2/b46-44+,47-30-,48-45+
InChIKeyNFMTTZOBNMJFBD-JMMYMUDFSA-N
MW631.78 g/mol
LogP11.41
Rot. Bonds6

About N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide

N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide (PubChem CID 170248532) has the molecular formula C45H33N3O and a molecular weight of 631.78 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
PubChem CID170248532
Molecular FormulaC45H33N3O
Molecular Weight631.78 g/mol
Exact Mass631.26
IUPAC NameN'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C\c1cccc2oc3cccc(C4C=CC=CC4)c3c12)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C45H33N3O/c46-44(36-16-8-3-9-17-36)48-45(37-28-26-34(27-29-37)33-24-22-32(23-25-33)31-12-4-1-5-13-31)47-30-38-18-10-20-40-42(38)43-39(19-11-21-41(43)49-40)35-14-6-2-7-15-35/h1-14,16-30,35,46H,15H2/b46-44+,47-30-,48-45+
InChIKeyNFMTTZOBNMJFBD-JMMYMUDFSA-N
XLogP11.41
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 511.41
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

N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N-[(dibenzofuran-1-ylmethylideneamino)-[3-phenyl-5-(3-phenylphenyl)phenyl]methylidene]dibenzofuran-4-carboximidamide
CID 176831362
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
N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide
CID 171771501
N-[(E)-3-bromo-1-(4-phenylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 130393856
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
2-cyclohexa-2,4-dien-1-ylbenzenecarboximidamide;1-(1-phenylethyl)-8-triphenylen-2-yldibenzofuran
CID 142352973

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide (CID 170248532) is N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide is [H]/N=C(/N=C(/N=C\c1cccc2oc3cccc(C4C=CC=CC4)c3c12)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide?
The InChIKey is NFMTTZOBNMJFBD-JMMYMUDFSA-N. The full InChI is InChI=1S/C45H33N3O/c46-44(36-16-8-3-9-17-36)48-45(37-28-26-34(27-29-37)33-24-22-32(23-25-33)31-12-4-1-5-13-31)47-30-38-18-10-20-40-42(38)43-39(19-11-21-41(43)49-40)35-14-6-2-7-15-35/h1-14,16-30,35,46H,15H2/b46-44+,47-30-,48-45+.
What are the key properties of N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide?
N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide has a molecular weight of 631.78 g/mol, XLogP of 11.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide is sourced from PubChem (CID 170248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).