N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide

C40H33N3O2 — CID 170129114

IUPACN-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/c1ccccc1)N(C)Cc1ccc2c(c1)OC(=C)C=CC2C)c1cccc2oc3ccc(-c4ccccc4)cc3c12
InChIInChI=1S/C40H33N3O2/c1-26-17-18-27(2)44-37-23-28(19-21-32(26)37)25-43(3)40(30-13-8-5-9-14-30)42-39(41)33-15-10-16-36-38(33)34-24-31(20-22-35(34)45-36)29-11-6-4-7-12-29/h4-24,26,41H,2,25H2,1,3H3/b41-39+,42-40-
InChIKeyZHNFEONYBDVADI-ITRZRYQLSA-N
MW587.72 g/mol
LogP9.72
Rot. Bonds5

About N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide

N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide (PubChem CID 170129114) has the molecular formula C40H33N3O2 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide
PubChem CID170129114
Molecular FormulaC40H33N3O2
Molecular Weight587.72 g/mol
Exact Mass587.26
IUPAC NameN-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/c1ccccc1)N(C)Cc1ccc2c(c1)OC(=C)C=CC2C)c1cccc2oc3ccc(-c4ccccc4)cc3c12
InChIInChI=1S/C40H33N3O2/c1-26-17-18-27(2)44-37-23-28(19-21-32(26)37)25-43(3)40(30-13-8-5-9-14-30)42-39(41)33-15-10-16-36-38(33)34-24-31(20-22-35(34)45-36)29-11-6-4-7-12-29/h4-24,26,41H,2,25H2,1,3H3/b41-39+,42-40-
InChIKeyZHNFEONYBDVADI-ITRZRYQLSA-N
XLogP9.72
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 59.72
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

8-(4-anilino-3-methylphenyl)-N-(1-phenylethylidene)dibenzofuran-1-carboximidamide
CID 146263615
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
N-[cyclohexa-1,5-dien-1-yl-(8-methyldibenzofuran-1-yl)methylidene]-4-phenylbenzenecarboximidamide
CID 170143185
[8-(4-phenylphenyl)dibenzofuran-1-yl]methanimine
CID 145447482
(Z)-3-imino-1-phenyl-3-[8-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]prop-1-en-1-amine
CID 145447951
N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide
CID 158099162
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
(8-phenyldibenzofuran-1-yl)boronic acid
CID 123712024
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran
CID 153369414
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775

Frequently Asked Questions

What is the IUPAC name of N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide?
The IUPAC name of N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide (CID 170129114) is N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide.
What is the SMILES notation for N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide?
The canonical SMILES for N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide is [H]/N=C(/N=C(/c1ccccc1)N(C)Cc1ccc2c(c1)OC(=C)C=CC2C)c1cccc2oc3ccc(-c4ccccc4)cc3c12.
What is the InChIKey of N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide?
The InChIKey is ZHNFEONYBDVADI-ITRZRYQLSA-N. The full InChI is InChI=1S/C40H33N3O2/c1-26-17-18-27(2)44-37-23-28(19-21-32(26)37)25-43(3)40(30-13-8-5-9-14-30)42-39(41)33-15-10-16-36-38(33)34-24-31(20-22-35(34)45-36)29-11-6-4-7-12-29/h4-24,26,41H,2,25H2,1,3H3/b41-39+,42-40-.
What are the key properties of N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide?
N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide has a molecular weight of 587.72 g/mol, XLogP of 9.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methyl-[(5-methyl-2-methylidene-5H-1-benzoxepin-8-yl)methyl]amino]-phenylmethylidene]-8-phenyldibenzofuran-1-carboximidamide is sourced from PubChem (CID 170129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).