8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide

C48H29N3O2S — CID 156643136

IUPAC8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N)c1cccc2oc3ccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc5oc6ccccc6c45)cc3c12)c1ccc2ccccc2c1
InChIInChI=1S/C48H29N3O2S/c49-47(31-17-16-27-8-1-2-9-28(27)22-31)51-48(50)36-12-7-14-41-46(36)38-23-30(19-21-40(38)52-41)37-24-32(25-42-45(37)35-11-3-5-13-39(35)53-42)29-18-20-34-33-10-4-6-15-43(33)54-44(34)26-29/h1-26H,(H3,49,50,51)
InChIKeyASTUYVPQRQAZOG-UHFFFAOYSA-N
MW711.85 g/mol
LogP13.07
Rot. Bonds4

About 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide

8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide (PubChem CID 156643136) has the molecular formula C48H29N3O2S and a molecular weight of 711.85 g/mol. Its IUPAC name is 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound Name8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
PubChem CID156643136
Molecular FormulaC48H29N3O2S
Molecular Weight711.85 g/mol
Exact Mass711.20
IUPAC Name8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N)c1cccc2oc3ccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc5oc6ccccc6c45)cc3c12)c1ccc2ccccc2c1
InChIInChI=1S/C48H29N3O2S/c49-47(31-17-16-27-8-1-2-9-28(27)22-31)51-48(50)36-12-7-14-41-46(36)38-23-30(19-21-40(38)52-41)37-24-32(25-42-45(37)35-11-3-5-13-39(35)53-42)29-18-20-34-33-10-4-6-15-43(33)54-44(34)26-29/h1-26H,(H3,49,50,51)
InChIKeyASTUYVPQRQAZOG-UHFFFAOYSA-N
XLogP13.07
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 513.07
H-Bond Donors ≤ 52
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

8-(3-carbazol-9-yldibenzothiophen-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide;toluene
CID 156643232
N-[amino-(3-phenylphenyl)methylidene]-3-phenyldibenzofuran-1-carboximidamide
CID 174023175
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzofuran-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170378796
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-3-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 166743055
2-dibenzothiophen-3-yl-4-[7-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741993
2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-[3-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742327
2-phenyl-4-[7-(1-phenyldibenzofuran-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378539
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092225
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166742322

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide?
The IUPAC name of 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide (CID 156643136) is 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide is [H]/N=C(/N=C(/N)c1cccc2oc3ccc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc5oc6ccccc6c45)cc3c12)c1ccc2ccccc2c1.
What is the InChIKey of 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide?
The InChIKey is ASTUYVPQRQAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O2S/c49-47(31-17-16-27-8-1-2-9-28(27)22-31)51-48(50)36-12-7-14-41-46(36)38-23-30(19-21-40(38)52-41)37-24-32(25-42-45(37)35-11-3-5-13-39(35)53-42)29-18-20-34-33-10-4-6-15-43(33)54-44(34)26-29/h1-26H,(H3,49,50,51).
What are the key properties of 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide?
8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide has a molecular weight of 711.85 g/mol, XLogP of 13.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 156643136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).