N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide

C51H31N3O2S — CID 159572337

IUPACN-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc2c(c1)oc1c(-c3ccccc3)cccc12)c1cccc(-c2cccc3sc4ccccc4c23)c1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C51H31N3O2S/c52-50(34-24-26-39-38-15-4-6-20-43(38)55-45(39)29-34)54-51(35-14-8-13-33(28-35)36-17-10-22-47-48(36)42-16-5-7-21-46(42)57-47)53-30-31-23-25-40-41-19-9-18-37(32-11-2-1-3-12-32)49(41)56-44(40)27-31/h1-30,52H/b52-50+,53-30+,54-51+
InChIKeyIJMMWHHZGAKGBM-BNKSNQTLSA-N
MW749.90 g/mol
LogP14.08
Rot. Bonds5

About N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide

N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide (PubChem CID 159572337) has the molecular formula C51H31N3O2S and a molecular weight of 749.90 g/mol. Its IUPAC name is N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide.

Molecular Properties

Compound NameN-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
PubChem CID159572337
Molecular FormulaC51H31N3O2S
Molecular Weight749.90 g/mol
Exact Mass749.21
IUPAC NameN-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc2c(c1)oc1c(-c3ccccc3)cccc12)c1cccc(-c2cccc3sc4ccccc4c23)c1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C51H31N3O2S/c52-50(34-24-26-39-38-15-4-6-20-43(38)55-45(39)29-34)54-51(35-14-8-13-33(28-35)36-17-10-22-47-48(36)42-16-5-7-21-46(42)57-47)53-30-31-23-25-40-41-19-9-18-37(32-11-2-1-3-12-32)49(41)56-44(40)27-31/h1-30,52H/b52-50+,53-30+,54-51+
InChIKeyIJMMWHHZGAKGBM-BNKSNQTLSA-N
XLogP14.08
TPSA74.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.90
LogP ≤ 514.08
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-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
N-[(benzylideneamino)-(3,5-diphenylphenyl)methylidene]-6-phenyldibenzofuran-4-carboximidamide
CID 176837504
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N-[1-benzothiophen-2-yl-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]methylidene]benzenecarboximidamide;2-dibenzofuran-3-yl-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 158774248
N-benzylidene-3-phenyl-N'-[4-[4-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]benzenecarboximidoyl]benzenecarboximidamide
CID 162703569
2-dibenzofuran-4-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 166741560
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
CID 163703130
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122

Frequently Asked Questions

What is the IUPAC name of N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide?
The IUPAC name of N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide (CID 159572337) is N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide.
What is the SMILES notation for N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide?
The canonical SMILES for N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide is [H]/N=C(/N=C(/N=C/c1ccc2c(c1)oc1c(-c3ccccc3)cccc12)c1cccc(-c2cccc3sc4ccccc4c23)c1)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide?
The InChIKey is IJMMWHHZGAKGBM-BNKSNQTLSA-N. The full InChI is InChI=1S/C51H31N3O2S/c52-50(34-24-26-39-38-15-4-6-20-43(38)55-45(39)29-34)54-51(35-14-8-13-33(28-35)36-17-10-22-47-48(36)42-16-5-7-21-46(42)57-47)53-30-31-23-25-40-41-19-9-18-37(32-11-2-1-3-12-32)49(41)56-44(40)27-31/h1-30,52H/b52-50+,53-30+,54-51+.
What are the key properties of N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide?
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide has a molecular weight of 749.90 g/mol, XLogP of 14.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide is sourced from PubChem (CID 159572337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).