N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide

C42H35N3 — CID 145237270

IUPACN'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
SMILESCC1(C)c2ccccc2-c2c(/C(N)=N/C(=N/Cc3ccccc3)c3cccc(-c4cccc(-c5ccccc5)c4)c3)cccc21
InChIInChI=1S/C42H35N3/c1-42(2)37-24-10-9-22-35(37)39-36(23-13-25-38(39)42)40(43)45-41(44-28-29-14-5-3-6-15-29)34-21-12-20-33(27-34)32-19-11-18-31(26-32)30-16-7-4-8-17-30/h3-27H,28H2,1-2H3,(H2,43,44,45)
InChIKeySTDUIALNDIQQEM-UHFFFAOYSA-N
MW581.76 g/mol
LogP9.68
Rot. Bonds6

About N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide

N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide (PubChem CID 145237270) has the molecular formula C42H35N3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide.

Molecular Properties

Compound NameN'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
PubChem CID145237270
Molecular FormulaC42H35N3
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC NameN'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
SMILESCC1(C)c2ccccc2-c2c(/C(N)=N/C(=N/Cc3ccccc3)c3cccc(-c4cccc(-c5ccccc5)c4)c3)cccc21
InChIInChI=1S/C42H35N3/c1-42(2)37-24-10-9-22-35(37)39-36(23-13-25-38(39)42)40(43)45-41(44-28-29-14-5-3-6-15-29)34-21-12-20-33(27-34)32-19-11-18-31(26-32)30-16-7-4-8-17-30/h3-27H,28H2,1-2H3,(H2,43,44,45)
InChIKeySTDUIALNDIQQEM-UHFFFAOYSA-N
XLogP9.68
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino(phenyl)methylidene]-N'-benzyl-3-[(2E,4E)-5-(9,9-dimethylfluoren-1-yl)hepta-2,4,6-trien-3-yl]benzenecarboximidamide
CID 145110712
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N-[amino-(2-phenylphenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-2-carboximidamide
CID 135245534
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
CID 142561233
N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
CID 174266484
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289
N-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
CID 156646981
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920

Frequently Asked Questions

What is the IUPAC name of N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide?
The IUPAC name of N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide (CID 145237270) is N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide.
What is the SMILES notation for N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide?
The canonical SMILES for N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide is CC1(C)c2ccccc2-c2c(/C(N)=N/C(=N/Cc3ccccc3)c3cccc(-c4cccc(-c5ccccc5)c4)c3)cccc21.
What is the InChIKey of N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide?
The InChIKey is STDUIALNDIQQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3/c1-42(2)37-24-10-9-22-35(37)39-36(23-13-25-38(39)42)40(43)45-41(44-28-29-14-5-3-6-15-29)34-21-12-20-33(27-34)32-19-11-18-31(26-32)30-16-7-4-8-17-30/h3-27H,28H2,1-2H3,(H2,43,44,45).
What are the key properties of N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide?
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide has a molecular weight of 581.76 g/mol, XLogP of 9.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide is sourced from PubChem (CID 145237270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).