N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide

C53H40N4S — CID 154954945

IUPACN'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c4c(sc3c2)C=CCC4)cc(-c2ccc3ccc4c(c3n2)NCC=C4)c1
InChIInChI=1S/C53H40N4S/c1-34(36-12-5-3-6-13-36)55-53(41-23-19-38(20-24-41)37-14-7-4-8-15-37)56-35(2)43-30-44(42-25-27-47-46-17-9-10-18-49(46)58-50(47)33-42)32-45(31-43)48-28-26-40-22-21-39-16-11-29-54-51(39)52(40)57-48/h3-8,10-16,18-28,30-33,54H,2,9,17,29H2,1H3/b55-34+,56-53-
InChIKeyGQJKSLUURUGQJA-BBEINOOFSA-N
MW765.00 g/mol
LogP13.78
Rot. Bonds7

About N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide

N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 154954945) has the molecular formula C53H40N4S and a molecular weight of 765.00 g/mol. Its IUPAC name is N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID154954945
Molecular FormulaC53H40N4S
Molecular Weight765.00 g/mol
Exact Mass764.30
IUPAC NameN'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c4c(sc3c2)C=CCC4)cc(-c2ccc3ccc4c(c3n2)NCC=C4)c1
InChIInChI=1S/C53H40N4S/c1-34(36-12-5-3-6-13-36)55-53(41-23-19-38(20-24-41)37-14-7-4-8-15-37)56-35(2)43-30-44(42-25-27-47-46-17-9-10-18-49(46)58-50(47)33-42)32-45(31-43)48-28-26-40-22-21-39-16-11-29-54-51(39)52(40)57-48/h3-8,10-16,18-28,30-33,54H,2,9,17,29H2,1H3/b55-34+,56-53-
InChIKeyGQJKSLUURUGQJA-BBEINOOFSA-N
XLogP13.78
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.00
LogP ≤ 513.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
N'-[1-[3-[3-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]phenyl]-5-phenylphenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 144906509
2-(8,9-dihydrodibenzothiophen-2-yl)-4-(7-methylnaphtho[1,2-b][1]benzothiol-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155034946
9-[3-(5,11,11-triphenylbenzo[b]fluoren-2-yl)phenyl]-1,2-dihydro-1,10-phenanthroline
CID 170411869
3-bromo-5-phenyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide;methane
CID 145257325
N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
CID 166022897
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
N-(3-phenanthren-3-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-8,9-dihydrodibenzothiophen-3-amine
CID 142614622
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
N-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide (CID 154954945) is N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc3c4c(sc3c2)C=CCC4)cc(-c2ccc3ccc4c(c3n2)NCC=C4)c1.
What is the InChIKey of N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is GQJKSLUURUGQJA-BBEINOOFSA-N. The full InChI is InChI=1S/C53H40N4S/c1-34(36-12-5-3-6-13-36)55-53(41-23-19-38(20-24-41)37-14-7-4-8-15-37)56-35(2)43-30-44(42-25-27-47-46-17-9-10-18-49(46)58-50(47)33-42)32-45(31-43)48-28-26-40-22-21-39-16-11-29-54-51(39)52(40)57-48/h3-8,10-16,18-28,30-33,54H,2,9,17,29H2,1H3/b55-34+,56-53-.
What are the key properties of N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide?
N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 765.00 g/mol, XLogP of 13.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(8,9-dihydrodibenzothiophen-3-yl)-5-(9,10-dihydro-1,10-phenanthrolin-2-yl)phenyl]ethenyl]-4-phenyl-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 154954945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).