N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide

C46H36N4S — CID 153340681

IUPACN-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide
SMILESN#CC1=CCC(c2ccc(C3=CCCC(/C(N)=N/C(=N/Cc4ccccc4)c4ccccc4)=C3)c3c2sc2ccc(-c4ccccc4)cc23)C=C1
InChIInChI=1S/C46H36N4S/c47-29-31-19-21-34(22-20-31)40-25-24-39(43-41-28-36(33-13-6-2-7-14-33)23-26-42(41)51-44(40)43)37-17-10-18-38(27-37)45(48)50-46(35-15-8-3-9-16-35)49-30-32-11-4-1-5-12-32/h1-9,11-17,19-21,23-28,34H,10,18,22,30H2,(H2,48,49,50)
InChIKeyJXTKFXUPAKAESZ-UHFFFAOYSA-N
MW676.89 g/mol
LogP11.32
Rot. Bonds7

About N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide

N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide (PubChem CID 153340681) has the molecular formula C46H36N4S and a molecular weight of 676.89 g/mol. Its IUPAC name is N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide
PubChem CID153340681
Molecular FormulaC46H36N4S
Molecular Weight676.89 g/mol
Exact Mass676.27
IUPAC NameN-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide
SMILESN#CC1=CCC(c2ccc(C3=CCCC(/C(N)=N/C(=N/Cc4ccccc4)c4ccccc4)=C3)c3c2sc2ccc(-c4ccccc4)cc23)C=C1
InChIInChI=1S/C46H36N4S/c47-29-31-19-21-34(22-20-31)40-25-24-39(43-41-28-36(33-13-6-2-7-14-33)23-26-42(41)51-44(40)43)37-17-10-18-38(27-37)45(48)50-46(35-15-8-3-9-16-35)49-30-32-11-4-1-5-12-32/h1-9,11-17,19-21,23-28,34H,10,18,22,30H2,(H2,48,49,50)
InChIKeyJXTKFXUPAKAESZ-UHFFFAOYSA-N
XLogP11.32
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide?
The IUPAC name of N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide (CID 153340681) is N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide.
What is the SMILES notation for N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide?
The canonical SMILES for N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide is N#CC1=CCC(c2ccc(C3=CCCC(/C(N)=N/C(=N/Cc4ccccc4)c4ccccc4)=C3)c3c2sc2ccc(-c4ccccc4)cc23)C=C1.
What is the InChIKey of N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide?
The InChIKey is JXTKFXUPAKAESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4S/c47-29-31-19-21-34(22-20-31)40-25-24-39(43-41-28-36(33-13-6-2-7-14-33)23-26-42(41)51-44(40)43)37-17-10-18-38(27-37)45(48)50-46(35-15-8-3-9-16-35)49-30-32-11-4-1-5-12-32/h1-9,11-17,19-21,23-28,34H,10,18,22,30H2,(H2,48,49,50).
What are the key properties of N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide?
N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide has a molecular weight of 676.89 g/mol, XLogP of 11.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide is sourced from PubChem (CID 153340681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).