N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide

C49H33N3O2 — CID 170246169

IUPACN'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2ccccc2c1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C49H33N3O2/c50-48(37-22-24-41-40-17-6-7-18-43(40)54-46(41)29-37)52-49(38-21-20-32-12-4-5-13-33(32)27-38)51-30-39-16-9-19-45-47(39)42-28-36(23-25-44(42)53-45)35-15-8-14-34(26-35)31-10-2-1-3-11-31/h1-29H,30H2,(H2,50,51,52)
InChIKeyMQXSPAUFCKVWTQ-UHFFFAOYSA-N
MW695.82 g/mol
LogP12.32
Rot. Bonds6

About N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide

N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide (PubChem CID 170246169) has the molecular formula C49H33N3O2 and a molecular weight of 695.82 g/mol. Its IUPAC name is N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide.

Molecular Properties

Compound NameN'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
PubChem CID170246169
Molecular FormulaC49H33N3O2
Molecular Weight695.82 g/mol
Exact Mass695.26
IUPAC NameN'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2ccccc2c1)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C49H33N3O2/c50-48(37-22-24-41-40-17-6-7-18-43(40)54-46(41)29-37)52-49(38-21-20-32-12-4-5-13-33(32)27-38)51-30-39-16-9-19-45-47(39)42-28-36(23-25-44(42)53-45)35-15-8-14-34(26-35)31-10-2-1-3-11-31/h1-29H,30H2,(H2,50,51,52)
InChIKeyMQXSPAUFCKVWTQ-UHFFFAOYSA-N
XLogP12.32
TPSA77.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
CID 174062450
CID 174062450
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
CID 170125500
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
8-amino-N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-7-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-1-carboximidamide
CID 167129353
2-naphthalen-2-yl-4-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-6-phenyl-1,3,5-triazine
CID 170927092
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-9-naphthalen-2-yldibenzofuran-1-carboximidamide
CID 170218964
N-[(methylideneamino)-[3-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenyl]phenyl]methylidene]-N'-(naphthalen-1-ylmethyl)naphthalene-1-carboximidamide
CID 142293865
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480

Frequently Asked Questions

What is the IUPAC name of N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The IUPAC name of N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide (CID 170246169) is N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide.
What is the SMILES notation for N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The canonical SMILES for N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide is N/C(=N\C(=N/Cc1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12)c1ccc2ccccc2c1)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The InChIKey is MQXSPAUFCKVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O2/c50-48(37-22-24-41-40-17-6-7-18-43(40)54-46(41)29-37)52-49(38-21-20-32-12-4-5-13-33(32)27-38)51-30-39-16-9-19-45-47(39)42-28-36(23-25-44(42)53-45)35-15-8-14-34(26-35)31-10-2-1-3-11-31/h1-29H,30H2,(H2,50,51,52).
What are the key properties of N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide has a molecular weight of 695.82 g/mol, XLogP of 12.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide is sourced from PubChem (CID 170246169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).