N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide

C48H37N3O — CID 170125500

IUPACN'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
SMILESCC1C=C(C(=N/Cc2cccc3oc4ccc(-c5ccc6ccccc6c5)cc4c23)/N=C(\N)c2ccc(-c3cccc4ccccc34)cc2)C=CC1
InChIInChI=1S/C48H37N3O/c1-31-9-6-14-39(27-31)48(51-47(49)35-22-20-34(21-23-35)42-17-7-13-33-11-4-5-16-41(33)42)50-30-40-15-8-18-45-46(40)43-29-38(25-26-44(43)52-45)37-24-19-32-10-2-3-12-36(32)28-37/h2-8,10-29,31H,9,30H2,1H3,(H2,49,50,51)
InChIKeyMNIZKYIYUUYTOW-UHFFFAOYSA-N
MW671.84 g/mol
LogP12.05
Rot. Bonds6

About N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide

N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide (PubChem CID 170125500) has the molecular formula C48H37N3O and a molecular weight of 671.84 g/mol. Its IUPAC name is N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
PubChem CID170125500
Molecular FormulaC48H37N3O
Molecular Weight671.84 g/mol
Exact Mass671.29
IUPAC NameN'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
SMILESCC1C=C(C(=N/Cc2cccc3oc4ccc(-c5ccc6ccccc6c5)cc4c23)/N=C(\N)c2ccc(-c3cccc4ccccc34)cc2)C=CC1
InChIInChI=1S/C48H37N3O/c1-31-9-6-14-39(27-31)48(51-47(49)35-22-20-34(21-23-35)42-17-7-13-33-11-4-5-16-41(33)42)50-30-40-15-8-18-45-46(40)43-29-38(25-26-44(43)52-45)37-24-19-32-10-2-3-12-36(32)28-37/h2-8,10-29,31H,9,30H2,1H3,(H2,49,50,51)
InChIKeyMNIZKYIYUUYTOW-UHFFFAOYSA-N
XLogP12.05
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 512.05
H-Bond Donors ≤ 51
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'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
2-[8-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 170246748
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
CID 174062450
CID 174062450
2,4-dinaphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166742708
2-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742908
2-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-6-[2-(8-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 166743108
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-9-naphthalen-2-yldibenzofuran-1-carboximidamide
CID 170218964
2-(8-naphthalen-1-yldibenzofuran-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 166741458
2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741491

Frequently Asked Questions

What is the IUPAC name of N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide?
The IUPAC name of N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide (CID 170125500) is N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide.
What is the SMILES notation for N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide?
The canonical SMILES for N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide is CC1C=C(C(=N/Cc2cccc3oc4ccc(-c5ccc6ccccc6c5)cc4c23)/N=C(\N)c2ccc(-c3cccc4ccccc34)cc2)C=CC1.
What is the InChIKey of N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide?
The InChIKey is MNIZKYIYUUYTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N3O/c1-31-9-6-14-39(27-31)48(51-47(49)35-22-20-34(21-23-35)42-17-7-13-33-11-4-5-16-41(33)42)50-30-40-15-8-18-45-46(40)43-29-38(25-26-44(43)52-45)37-24-19-32-10-2-3-12-36(32)28-37/h2-8,10-29,31H,9,30H2,1H3,(H2,49,50,51).
What are the key properties of N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide?
N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide has a molecular weight of 671.84 g/mol, XLogP of 12.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide is sourced from PubChem (CID 170125500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).