9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide

C47H32N2O3S — CID 169131863

IUPAC9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1cccc2oc3cccc(-c4ccc5c(c4)-c4ccccc4S5(=O)=O)c3c12)c1ccccc1
InChIInChI=1S/C47H32N2O3S/c1-30(32-13-5-3-6-14-32)48-47(49-31(2)33-23-25-35(26-24-33)34-15-7-4-8-16-34)39-19-12-21-42-46(39)45-37(18-11-20-41(45)52-42)36-27-28-44-40(29-36)38-17-9-10-22-43(38)53(44,50)51/h3-29H,1H2,2H3/b48-47-,49-31+
InChIKeyUYSNEFBXVFNOGF-JFQVSRCZSA-N
MW704.85 g/mol
LogP11.66
Rot. Bonds6

About 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide

9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide (PubChem CID 169131863) has the molecular formula C47H32N2O3S and a molecular weight of 704.85 g/mol. Its IUPAC name is 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide.

Molecular Properties

Compound Name9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide
PubChem CID169131863
Molecular FormulaC47H32N2O3S
Molecular Weight704.85 g/mol
Exact Mass704.21
IUPAC Name9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1cccc2oc3cccc(-c4ccc5c(c4)-c4ccccc4S5(=O)=O)c3c12)c1ccccc1
InChIInChI=1S/C47H32N2O3S/c1-30(32-13-5-3-6-14-32)48-47(49-31(2)33-23-25-35(26-24-33)34-15-7-4-8-16-34)39-19-12-21-42-46(39)45-37(18-11-20-41(45)52-42)36-27-28-44-40(29-36)38-17-9-10-22-43(38)53(44,50)51/h3-29H,1H2,2H3/b48-47-,49-31+
InChIKeyUYSNEFBXVFNOGF-JFQVSRCZSA-N
XLogP11.66
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 511.66
H-Bond Donors ≤ 50
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-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
N'-[1-(8-methyldibenzofuran-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 145007215
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
(E)-3-phenyl-N-(1-phenylethenyl)-1-[6-(3-phenylphenyl)dibenzofuran-1-yl]but-2-en-1-imine
CID 139418385
2,3-bis(ethenyl)-N'-methyl-N-[1-(4-phenylphenyl)ethylidene]-1-benzofuran-4-carboximidamide;ethane
CID 153368904
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
N'-[1-[3-(3,4-dimethylphenyl)phenyl]ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 155691013
9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144825890
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
CID 118507972
8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 176754995

Frequently Asked Questions

What is the IUPAC name of 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide?
The IUPAC name of 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide (CID 169131863) is 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide.
What is the SMILES notation for 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide?
The canonical SMILES for 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide is C=C(/N=C(\N=C(/C)c1ccc(-c2ccccc2)cc1)c1cccc2oc3cccc(-c4ccc5c(c4)-c4ccccc4S5(=O)=O)c3c12)c1ccccc1.
What is the InChIKey of 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide?
The InChIKey is UYSNEFBXVFNOGF-JFQVSRCZSA-N. The full InChI is InChI=1S/C47H32N2O3S/c1-30(32-13-5-3-6-14-32)48-47(49-31(2)33-23-25-35(26-24-33)34-15-7-4-8-16-34)39-19-12-21-42-46(39)45-37(18-11-20-41(45)52-42)36-27-28-44-40(29-36)38-17-9-10-22-43(38)53(44,50)51/h3-29H,1H2,2H3/b48-47-,49-31+.
What are the key properties of 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide?
9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide has a molecular weight of 704.85 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,5-dioxodibenzothiophen-2-yl)-N'-(1-phenylethenyl)-N-[1-(4-phenylphenyl)ethylidene]dibenzofuran-1-carboximidamide is sourced from PubChem (CID 169131863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).