N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide

C57H40N2S — CID 153340605

IUPACN'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C57H40N2S/c1-7-19-40(20-8-1)38-58-57(45-29-17-6-18-30-45)59-39-46-31-32-51(50-34-47(41-21-9-2-10-22-41)33-48(35-50)42-23-11-3-12-24-42)56-54(46)53-37-49(43-25-13-4-14-26-43)36-52(55(53)60-56)44-27-15-5-16-28-44/h1-37,39H,38H2/b58-57+,59-39+
InChIKeyUNIFNWREAAGKKL-FVHUEXOYSA-N
MW785.03 g/mol
LogP15.46
Rot. Bonds9

About N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide

N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide (PubChem CID 153340605) has the molecular formula C57H40N2S and a molecular weight of 785.03 g/mol. Its IUPAC name is N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
PubChem CID153340605
Molecular FormulaC57H40N2S
Molecular Weight785.03 g/mol
Exact Mass784.29
IUPAC NameN'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C57H40N2S/c1-7-19-40(20-8-1)38-58-57(45-29-17-6-18-30-45)59-39-46-31-32-51(50-34-47(41-21-9-2-10-22-41)33-48(35-50)42-23-11-3-12-24-42)56-54(46)53-37-49(43-25-13-4-14-26-43)36-52(55(53)60-56)44-27-15-5-16-28-44/h1-37,39H,38H2/b58-57+,59-39+
InChIKeyUNIFNWREAAGKKL-FVHUEXOYSA-N
XLogP15.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.03
LogP ≤ 515.46
H-Bond Donors ≤ 50
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'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide
CID 153340763
2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 149323355
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
N'-benzyl-N-benzylidene-3-bromobenzenecarboximidamide
CID 126728066
N'-benzyl-N-benzylidene-3-(3-cyanophenyl)-5-(1,2-dihydrophenanthren-9-yl)benzenecarboximidamide
CID 146209674
2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
CID 153340662
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340590

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide (CID 153340605) is N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide is C(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide?
The InChIKey is UNIFNWREAAGKKL-FVHUEXOYSA-N. The full InChI is InChI=1S/C57H40N2S/c1-7-19-40(20-8-1)38-58-57(45-29-17-6-18-30-45)59-39-46-31-32-51(50-34-47(41-21-9-2-10-22-41)33-48(35-50)42-23-11-3-12-24-42)56-54(46)53-37-49(43-25-13-4-14-26-43)36-52(55(53)60-56)44-27-15-5-16-28-44/h1-37,39H,38H2/b58-57+,59-39+.
What are the key properties of N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide?
N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide has a molecular weight of 785.03 g/mol, XLogP of 15.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide is sourced from PubChem (CID 153340605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).