N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide

C58H44N4OS — CID 156643078

IUPACN-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-n7c(/C=C\C=C)c(C)c8ccccc87)cccc6c45)cc3c12)C(\C=C)=C\C=C)c1cccc(C2=CCCC=C2)c1
InChIInChI=1S/C58H44N4OS/c1-5-8-27-48-37(4)44-24-12-13-28-49(44)62(48)50-29-16-26-46-55-45(25-17-31-53(55)64-56(46)50)41-32-33-51-47(35-41)54-43(23-15-30-52(54)63-51)36-60-58(38(7-3)18-6-2)61-57(59)42-22-14-21-40(34-42)39-19-10-9-11-20-39/h5-8,10,12-36,59H,1-3,9,11H2,4H3/b27-8-,38-18+,59-57+,60-36+,61-58+
InChIKeyBNVLCRILUVJSNT-AAXVZGLCSA-N
MW845.08 g/mol
LogP15.95
Rot. Bonds10

About N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide

N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide (PubChem CID 156643078) has the molecular formula C58H44N4OS and a molecular weight of 845.08 g/mol. Its IUPAC name is N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide
PubChem CID156643078
Molecular FormulaC58H44N4OS
Molecular Weight845.08 g/mol
Exact Mass844.32
IUPAC NameN-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-n7c(/C=C\C=C)c(C)c8ccccc87)cccc6c45)cc3c12)C(\C=C)=C\C=C)c1cccc(C2=CCCC=C2)c1
InChIInChI=1S/C58H44N4OS/c1-5-8-27-48-37(4)44-24-12-13-28-49(44)62(48)50-29-16-26-46-55-45(25-17-31-53(55)64-56(46)50)41-32-33-51-47(35-41)54-43(23-15-30-52(54)63-51)36-60-58(38(7-3)18-6-2)61-57(59)42-22-14-21-40(34-42)39-19-10-9-11-20-39/h5-8,10,12-36,59H,1-3,9,11H2,4H3/b27-8-,38-18+,59-57+,60-36+,61-58+
InChIKeyBNVLCRILUVJSNT-AAXVZGLCSA-N
XLogP15.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 515.95
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide with MolForge

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Related Compounds

N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]methylidene]-3-phenylbenzenecarboximidamide
CID 156643402
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-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide
CID 156643151
[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036
N-[[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]methylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 144955964
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
12-[9-(3-phenylphenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-a]carbazole
CID 170688666
9-(9-dibenzofuran-3-yldibenzothiophen-4-yl)-3,6-dimethylcarbazole
CID 153011872
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide?
The IUPAC name of N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide (CID 156643078) is N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide.
What is the SMILES notation for N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide?
The canonical SMILES for N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide is [H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-n7c(/C=C\C=C)c(C)c8ccccc87)cccc6c45)cc3c12)C(\C=C)=C\C=C)c1cccc(C2=CCCC=C2)c1.
What is the InChIKey of N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide?
The InChIKey is BNVLCRILUVJSNT-AAXVZGLCSA-N. The full InChI is InChI=1S/C58H44N4OS/c1-5-8-27-48-37(4)44-24-12-13-28-49(44)62(48)50-29-16-26-46-55-45(25-17-31-53(55)64-56(46)50)41-32-33-51-47(35-41)54-43(23-15-30-52(54)63-51)36-60-58(38(7-3)18-6-2)61-57(59)42-22-14-21-40(34-42)39-19-10-9-11-20-39/h5-8,10,12-36,59H,1-3,9,11H2,4H3/b27-8-,38-18+,59-57+,60-36+,61-58+.
What are the key properties of N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide?
N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide has a molecular weight of 845.08 g/mol, XLogP of 15.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide is sourced from PubChem (CID 156643078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).