N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide

C44H31N3S — CID 153340763

IUPACN'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cccnc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C44H31N3S/c1-5-14-31(15-6-1)28-46-44(34-20-11-4-12-21-34)47-30-36-23-24-38(35-22-13-25-45-29-35)43-41(36)40-27-37(32-16-7-2-8-17-32)26-39(42(40)48-43)33-18-9-3-10-19-33/h1-27,29-30H,28H2/b46-44+,47-30+
InChIKeyULDDVRRQCLXPGE-BOXAAKQTSA-N
MW633.82 g/mol
LogP11.52
Rot. Bonds7

About N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide

N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide (PubChem CID 153340763) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide
PubChem CID153340763
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC NameN'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide
SMILESC(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cccnc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C44H31N3S/c1-5-14-31(15-6-1)28-46-44(34-20-11-4-12-21-34)47-30-36-23-24-38(35-22-13-25-45-29-35)43-41(36)40-27-37(32-16-7-2-8-17-32)26-39(42(40)48-43)33-18-9-3-10-19-33/h1-27,29-30H,28H2/b46-44+,47-30+
InChIKeyULDDVRRQCLXPGE-BOXAAKQTSA-N
XLogP11.52
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.52
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-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
CID 153340605
2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 149323355
3-[4-[6-(3,5-dipyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171760978
2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 171761143
2-(6,8-diphenyl-4-pyridin-3-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 148762875
2,4-bis(4-phenylphenyl)-6-(2,6,8-triphenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 164838407
3-[8-(6-pyridin-3-yldibenzothiophen-2-yl)dibenzothiophen-4-yl]pyridine
CID 138726343
N-benzyl-1-(4-fluoranthen-3-ylphenyl)methanimine;N'-methyl-3-pyridin-3-ylbenzenecarboximidamide
CID 145179748
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-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
3-(3,5-diphenylphenyl)pyridine
CID 141411458

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide (CID 153340763) is N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide is C(=N/C(=N/Cc1ccccc1)c1ccccc1)\c1ccc(-c2cccnc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide?
The InChIKey is ULDDVRRQCLXPGE-BOXAAKQTSA-N. The full InChI is InChI=1S/C44H31N3S/c1-5-14-31(15-6-1)28-46-44(34-20-11-4-12-21-34)47-30-36-23-24-38(35-22-13-25-45-29-35)43-41(36)40-27-37(32-16-7-2-8-17-32)26-39(42(40)48-43)33-18-9-3-10-19-33/h1-27,29-30H,28H2/b46-44+,47-30+.
What are the key properties of N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide?
N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide has a molecular weight of 633.82 g/mol, XLogP of 11.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(6,8-diphenyl-4-pyridin-3-yldibenzothiophen-1-yl)methylidene]benzenecarboximidamide is sourced from PubChem (CID 153340763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).