N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide

C45H44N4 — CID 163554841

IUPACN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide
SMILESCc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C45H44N4/c1-29-11-15-31(16-12-29)28-47-44(35-17-13-30(2)14-18-35)48-43(46)34-19-21-38(22-20-34)49-41-9-5-3-7-39(41)45(40-8-4-6-10-42(40)49)36-24-32-23-33(26-36)27-37(45)25-32/h3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48)
InChIKeyHCGXIDQJZPVVPS-UHFFFAOYSA-N
MW640.88 g/mol
LogP10.18
Rot. Bonds5

About N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide

N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide (PubChem CID 163554841) has the molecular formula C45H44N4 and a molecular weight of 640.88 g/mol. Its IUPAC name is N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide
PubChem CID163554841
Molecular FormulaC45H44N4
Molecular Weight640.88 g/mol
Exact Mass640.36
IUPAC NameN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide
SMILESCc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C45H44N4/c1-29-11-15-31(16-12-29)28-47-44(35-17-13-30(2)14-18-35)48-43(46)34-19-21-38(22-20-34)49-41-9-5-3-7-39(41)45(40-8-4-6-10-42(40)49)36-24-32-23-33(26-36)27-37(45)25-32/h3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48)
InChIKeyHCGXIDQJZPVVPS-UHFFFAOYSA-N
XLogP10.18
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 510.18
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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Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide?
The IUPAC name of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide (CID 163554841) is N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide?
The canonical SMILES for N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide is Cc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide?
The InChIKey is HCGXIDQJZPVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N4/c1-29-11-15-31(16-12-29)28-47-44(35-17-13-30(2)14-18-35)48-43(46)34-19-21-38(22-20-34)49-41-9-5-3-7-39(41)45(40-8-4-6-10-42(40)49)36-24-32-23-33(26-36)27-37(45)25-32/h3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48).
What are the key properties of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide?
N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide has a molecular weight of 640.88 g/mol, XLogP of 10.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide is sourced from PubChem (CID 163554841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).