N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide

C40H27N3O2 — CID 170423493

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc3c(c2)oc2ccccc23)cc2oc3ccccc3c12
InChIInChI=1S/C40H27N3O2/c1-41-40(43-39(27-14-6-3-7-15-27)42-25-26-12-4-2-5-13-26)33-22-29(24-37-38(33)32-17-9-11-19-35(32)45-37)28-20-21-31-30-16-8-10-18-34(30)44-36(31)23-28/h2-24H,1,25H2/b42-39+,43-40-
InChIKeyQYYROYXPWWJLRN-USQQWFJWSA-N
MW581.68 g/mol
LogP10.25
Rot. Bonds5

About N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide (PubChem CID 170423493) has the molecular formula C40H27N3O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
PubChem CID170423493
Molecular FormulaC40H27N3O2
Molecular Weight581.68 g/mol
Exact Mass581.21
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc3c(c2)oc2ccccc23)cc2oc3ccccc3c12
InChIInChI=1S/C40H27N3O2/c1-41-40(43-39(27-14-6-3-7-15-27)42-25-26-12-4-2-5-13-26)33-22-29(24-37-38(33)32-17-9-11-19-35(32)45-37)28-20-21-31-30-16-8-10-18-34(30)44-36(31)23-28/h2-24H,1,25H2/b42-39+,43-40-
InChIKeyQYYROYXPWWJLRN-USQQWFJWSA-N
XLogP10.25
TPSA63.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 510.25
H-Bond Donors ≤ 50
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'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-[7-(4-phenylcarbazol-9-yl)dibenzofuran-1-yl]benzenecarboximidamide
CID 166988287
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-ethyl-N-methylidene-2-naphthalen-2-yl-5-(4-naphthalen-2-ylphenyl)benzenecarboximidamide
CID 170019754

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide (CID 170423493) is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide is C=N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cc(-c2ccc3c(c2)oc2ccccc23)cc2oc3ccccc3c12.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The InChIKey is QYYROYXPWWJLRN-USQQWFJWSA-N. The full InChI is InChI=1S/C40H27N3O2/c1-41-40(43-39(27-14-6-3-7-15-27)42-25-26-12-4-2-5-13-26)33-22-29(24-37-38(33)32-17-9-11-19-35(32)45-37)28-20-21-31-30-16-8-10-18-34(30)44-36(31)23-28/h2-24H,1,25H2/b42-39+,43-40-.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide has a molecular weight of 581.68 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide is sourced from PubChem (CID 170423493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).