N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide

C57H45N5 — CID 146477853

IUPACN-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C(/N=C(/N=C(\C)C1=CC2=C(CC1)C1(c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc32)c2ccccc2-c2ccccc21)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C57H45N5/c1-37(39-19-7-3-8-20-39)58-53(40-21-9-4-10-22-40)59-38(2)43-31-33-51-47(35-43)48-36-44(32-34-52(48)57(51)49-29-17-15-27-45(49)46-28-16-18-30-50(46)57)56-61-54(41-23-11-5-12-24-41)60-55(62-56)42-25-13-6-14-26-42/h3,5-9,11-30,32,34-36,56H,1,4,10,31,33H2,2H3,(H,60,61,62)/b58-53+,59-38+
InChIKeyYSHYSKKBNPONKR-TTZAXYMGSA-N
MW800.02 g/mol
LogP12.79
Rot. Bonds7

About N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide

N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide (PubChem CID 146477853) has the molecular formula C57H45N5 and a molecular weight of 800.02 g/mol. Its IUPAC name is N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
PubChem CID146477853
Molecular FormulaC57H45N5
Molecular Weight800.02 g/mol
Exact Mass799.37
IUPAC NameN-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C(/N=C(/N=C(\C)C1=CC2=C(CC1)C1(c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc32)c2ccccc2-c2ccccc21)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C57H45N5/c1-37(39-19-7-3-8-20-39)58-53(40-21-9-4-10-22-40)59-38(2)43-31-33-51-47(35-43)48-36-44(32-34-52(48)57(51)49-29-17-15-27-45(49)46-28-16-18-30-50(46)57)56-61-54(41-23-11-5-12-24-41)60-55(62-56)42-25-13-6-14-26-42/h3,5-9,11-30,32,34-36,56H,1,4,10,31,33H2,2H3,(H,60,61,62)/b58-53+,59-38+
InChIKeyYSHYSKKBNPONKR-TTZAXYMGSA-N
XLogP12.79
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 512.79
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'}

Analyze N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide with MolForge

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Related Compounds

N-[1-(4-phenylphenyl)ethylidene]-N'-[1-[4-[1-[4-(3-phenylphenyl)phenyl]cyclohexyl]phenyl]ethenyl]cyclohexa-1,5-diene-1-carboximidamide
CID 146384812
N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide
CID 137383672
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
N-[1-(3,5-diphenylphenyl)ethenyl]-1-spiro[1,2-dihydrofluorene-9,9'-6,7-dihydrofluorene]-2'-ylethanimine
CID 145158280
[amino-[4-(2-phenyl-4-spiro[7,8-dihydrofluorene-9,9'-fluorene]-2-yl-1,4-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]methyl] cyclohexa-1,5-diene-1-carboximidothioate
CID 155470733
4-[6-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-9,9'-spirobi[fluorene]-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129157187
N'-[1-[3-[4-[2-[4-[2-(2-methylphenyl)phenyl]phenyl]phenyl]-3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]ethenyl]-N-(1-phenylethylidene)cyclohexa-1,5-diene-1-carboximidamide
CID 145322219
2-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146359376
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-6-phenyl-4-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 174294989
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184267

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide (CID 146477853) is N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide is C=C(/N=C(/N=C(\C)C1=CC2=C(CC1)C1(c3ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc32)c2ccccc2-c2ccccc21)C1=CCCC=C1)c1ccccc1.
What is the InChIKey of N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is YSHYSKKBNPONKR-TTZAXYMGSA-N. The full InChI is InChI=1S/C57H45N5/c1-37(39-19-7-3-8-20-39)58-53(40-21-9-4-10-22-40)59-38(2)43-31-33-51-47(35-43)48-36-44(32-34-52(48)57(51)49-29-17-15-27-45(49)46-28-16-18-30-50(46)57)56-61-54(41-23-11-5-12-24-41)60-55(62-56)42-25-13-6-14-26-42/h3,5-9,11-30,32,34-36,56H,1,4,10,31,33H2,2H3,(H,60,61,62)/b58-53+,59-38+.
What are the key properties of N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide?
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 800.02 g/mol, XLogP of 12.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 146477853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).