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

C43H31N3 — CID 145340289

IUPACN-[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
SMILESN/C(=N\C(=N\Cc1ccccc1)c1cc2c3ccccc3c3ccccc3c2c2ccccc12)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C43H31N3/c44-42(32-19-13-18-31(26-32)30-16-5-2-6-17-30)46-43(45-28-29-14-3-1-4-15-29)40-27-39-35-22-8-7-20-33(35)34-21-9-11-24-37(34)41(39)38-25-12-10-23-36(38)40/h1-27H,28H2,(H2,44,45,46)
InChIKeyYHGOHGBONBMIAY-UHFFFAOYSA-N
MW589.74 g/mol
LogP10.32
Rot. Bonds5

About 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

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 (PubChem CID 145340289) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145340289
Molecular FormulaC43H31N3
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC NameN-[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
SMILESN/C(=N\C(=N\Cc1ccccc1)c1cc2c3ccccc3c3ccccc3c2c2ccccc12)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C43H31N3/c44-42(32-19-13-18-31(26-32)30-16-5-2-6-17-30)46-43(45-28-29-14-3-1-4-15-29)40-27-39-35-22-8-7-20-33(35)34-21-9-11-24-37(34)41(39)38-25-12-10-23-36(38)40/h1-27H,28H2,(H2,44,45,46)
InChIKeyYHGOHGBONBMIAY-UHFFFAOYSA-N
XLogP10.32
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 510.32
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
N'-benzyl-3-[5-[3-(N'-benzylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
CID 169205876
3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide
CID 164766385
N'-(N-benzyl-C-dibenzofuran-4-ylcarbonimidoyl)-4-phenyldibenzofuran-1-carboximidamide
CID 167008229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C(=N\C(=N\Cc1ccccc1)c1cc2c3ccccc3c3ccccc3c2c2ccccc12)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is YHGOHGBONBMIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c44-42(32-19-13-18-31(26-32)30-16-5-2-6-17-30)46-43(45-28-29-14-3-1-4-15-29)40-27-39-35-22-8-7-20-33(35)34-21-9-11-24-37(34)41(39)38-25-12-10-23-36(38)40/h1-27H,28H2,(H2,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 589.74 g/mol, XLogP of 10.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145340289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).