N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide

C49H33N3 — CID 164766385

IUPACN'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide
SMILES[C-]#[N+]c1cccc(-c2cc3c4ccccc4c(-c4ccc(-c5cccc(/C(N)=N/Cc6ccccc6)c5)c5ccccc45)cc3c3ccccc23)c1
InChIInChI=1S/C49H33N3/c1-51-36-18-12-16-34(28-36)45-29-47-43-24-10-9-23-42(43)46(30-48(47)41-22-8-7-21-40(41)45)44-26-25-37(38-19-5-6-20-39(38)44)33-15-11-17-35(27-33)49(50)52-31-32-13-3-2-4-14-32/h2-30H,31H2,(H2,50,52)
InChIKeyHIWMMSKWBFKDJB-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.76
Rot. Bonds6

About N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide

N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide (PubChem CID 164766385) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide
PubChem CID164766385
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC NameN'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide
SMILES[C-]#[N+]c1cccc(-c2cc3c4ccccc4c(-c4ccc(-c5cccc(/C(N)=N/Cc6ccccc6)c5)c5ccccc45)cc3c3ccccc23)c1
InChIInChI=1S/C49H33N3/c1-51-36-18-12-16-34(28-36)45-29-47-43-24-10-9-23-42(43)46(30-48(47)41-22-8-7-21-40(41)45)44-26-25-37(38-19-5-6-20-39(38)44)33-15-11-17-35(27-33)49(50)52-31-32-13-3-2-4-14-32/h2-30H,31H2,(H2,50,52)
InChIKeyHIWMMSKWBFKDJB-UHFFFAOYSA-N
XLogP12.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-benzyl-3-[5-[3-(N'-benzylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
CID 169205876
12-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-6-(3-isocyanophenyl)naphtho[2,1-f]quinoline
CID 164766247
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-12-(3-isocyanophenyl)naphtho[2,1-f]quinoline
CID 164766127
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'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide
CID 20706472
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine
CID 153340652
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
2-[4-[1-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848174

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide (CID 164766385) is N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide is [C-]#[N+]c1cccc(-c2cc3c4ccccc4c(-c4ccc(-c5cccc(/C(N)=N/Cc6ccccc6)c5)c5ccccc45)cc3c3ccccc23)c1.
What is the InChIKey of N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide?
The InChIKey is HIWMMSKWBFKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-51-36-18-12-16-34(28-36)45-29-47-43-24-10-9-23-42(43)46(30-48(47)41-22-8-7-21-40(41)45)44-26-25-37(38-19-5-6-20-39(38)44)33-15-11-17-35(27-33)49(50)52-31-32-13-3-2-4-14-32/h2-30H,31H2,(H2,50,52).
What are the key properties of N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide?
N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide has a molecular weight of 663.82 g/mol, XLogP of 12.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide is sourced from PubChem (CID 164766385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).