4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide

C58H44N4 — CID 121323520

IUPAC4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(Nc2cc3c(cc2-c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H44N4/c59-56(45-35-33-43(34-36-45)42-20-6-1-7-21-42)62-57(46-24-10-3-11-25-46)60-40-41-19-18-30-49(37-41)61-55-39-52-50-31-16-17-32-53(50)58(47-26-12-4-13-27-47,48-28-14-5-15-29-48)54(52)38-51(55)44-22-8-2-9-23-44/h1-39,61H,40H2,(H2,59,60,62)
InChIKeyGBALXXSQLKBFKU-UHFFFAOYSA-N
MW797.02 g/mol
LogP13.48
Rot. Bonds10

About 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide

4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide (PubChem CID 121323520) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide
PubChem CID121323520
Molecular FormulaC58H44N4
Molecular Weight797.02 g/mol
Exact Mass796.36
IUPAC Name4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide
SMILESN/C(=N\C(=N/Cc1cccc(Nc2cc3c(cc2-c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H44N4/c59-56(45-35-33-43(34-36-45)42-20-6-1-7-21-42)62-57(46-24-10-3-11-25-46)60-40-41-19-18-30-49(37-41)61-55-39-52-50-31-16-17-32-53(50)58(47-26-12-4-13-27-47,48-28-14-5-15-29-48)54(52)38-51(55)44-22-8-2-9-23-44/h1-39,61H,40H2,(H2,59,60,62)
InChIKeyGBALXXSQLKBFKU-UHFFFAOYSA-N
XLogP13.48
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
N-[3-[(benzylamino)methyl]phenyl]-9,9-diphenyl-2-(4-phenylphenyl)fluoren-3-amine
CID 121291558
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
N-[amino-(2-phenylphenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-2-carboximidamide
CID 135245534
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide
CID 163554840
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[3-(anilinomethyl)phenyl]-2-(9,9-diphenylfluoren-2-yl)aniline
CID 118534522
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
9,9-diphenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 155297414

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide?
The IUPAC name of 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide (CID 121323520) is 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide is N/C(=N\C(=N/Cc1cccc(Nc2cc3c(cc2-c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide?
The InChIKey is GBALXXSQLKBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4/c59-56(45-35-33-43(34-36-45)42-20-6-1-7-21-42)62-57(46-24-10-3-11-25-46)60-40-41-19-18-30-49(37-41)61-55-39-52-50-31-16-17-32-53(50)58(47-26-12-4-13-27-47,48-28-14-5-15-29-48)54(52)38-51(55)44-22-8-2-9-23-44/h1-39,61H,40H2,(H2,59,60,62).
What are the key properties of 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide?
4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide has a molecular weight of 797.02 g/mol, XLogP of 13.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 121323520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).