N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide

C51H34N4OS — CID 169010683

IUPACN'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccccc1)c1cccc2c1oc1cccc(-c3ccc4sc5ccc(Nc6ccccc6-c6ccccc6)cc5c4c3)c12)c1ccccc1
InChIInChI=1S/C51H34N4OS/c52-50(35-18-8-3-9-19-35)55-51(53-32-33-14-4-1-5-15-33)41-23-12-22-40-48-39(21-13-25-45(48)56-49(40)41)36-26-28-46-42(30-36)43-31-37(27-29-47(43)57-46)54-44-24-11-10-20-38(44)34-16-6-2-7-17-34/h1-32,52,54H/b52-50+,53-32+,55-51+
InChIKeyIIEZJPCSIAIVCJ-SAUJJJOHSA-N
MW750.93 g/mol
LogP13.92
Rot. Bonds7

About N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide

N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide (PubChem CID 169010683) has the molecular formula C51H34N4OS and a molecular weight of 750.93 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
PubChem CID169010683
Molecular FormulaC51H34N4OS
Molecular Weight750.93 g/mol
Exact Mass750.25
IUPAC NameN'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccccc1)c1cccc2c1oc1cccc(-c3ccc4sc5ccc(Nc6ccccc6-c6ccccc6)cc5c4c3)c12)c1ccccc1
InChIInChI=1S/C51H34N4OS/c52-50(35-18-8-3-9-19-35)55-51(53-32-33-14-4-1-5-15-33)41-23-12-22-40-48-39(21-13-25-45(48)56-49(40)41)36-26-28-46-42(30-36)43-31-37(27-29-47(43)57-46)54-44-24-11-10-20-38(44)34-16-6-2-7-17-34/h1-32,52,54H/b52-50+,53-32+,55-51+
InChIKeyIIEZJPCSIAIVCJ-SAUJJJOHSA-N
XLogP13.92
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 513.92
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

N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
N-(3-dibenzothiophen-2-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 163448501
N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide
CID 162781388
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
2-dibenzofuran-2-yl-4-(9-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 148673756
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
N-phenyl-9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-carboximidamide
CID 174349574

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide (CID 169010683) is N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide is [H]/N=C(/N=C(/N=C/c1ccccc1)c1cccc2c1oc1cccc(-c3ccc4sc5ccc(Nc6ccccc6-c6ccccc6)cc5c4c3)c12)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide?
The InChIKey is IIEZJPCSIAIVCJ-SAUJJJOHSA-N. The full InChI is InChI=1S/C51H34N4OS/c52-50(35-18-8-3-9-19-35)55-51(53-32-33-14-4-1-5-15-33)41-23-12-22-40-48-39(21-13-25-45(48)56-49(40)41)36-26-28-46-42(30-36)43-31-37(27-29-47(43)57-46)54-44-24-11-10-20-38(44)34-16-6-2-7-17-34/h1-32,52,54H/b52-50+,53-32+,55-51+.
What are the key properties of N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide?
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide has a molecular weight of 750.93 g/mol, XLogP of 13.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide is sourced from PubChem (CID 169010683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).