N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile

C126H102N12 — CID 163554838

IUPACN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile
SMILESCc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(C#N)ccc1N2c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H34N4.C45H44N4.C35H24N4/c47-44(49-45(34-17-5-2-6-18-34)48-31-32-15-3-1-4-16-32)33-27-29-35(30-28-33)50-42-25-13-11-23-40(42)46(41-24-12-14-26-43(41)50)38-21-9-7-19-36(38)37-20-8-10-22-39(37)46;1-29-11-15-31(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;1-35(2)29-19-23(22-36)15-17-33(29)39(34-18-16-24(37-3)20-30(34)35)26-10-8-9-25(21-26)38-31-13-6-4-11-27(31)28-12-5-7-14-32(28)38/h1-30H,31H2,(H2,47,48,49);3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48);4-21H,1-2H3
InChIKeyFMDOFTNSFMIJHN-UHFFFAOYSA-N
MW1784.29 g/mol
LogP29.68
Rot. Bonds12

About N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile

N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile (PubChem CID 163554838) has the molecular formula C126H102N12 and a molecular weight of 1784.29 g/mol. Its IUPAC name is N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile.

Molecular Properties

Compound NameN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile
PubChem CID163554838
Molecular FormulaC126H102N12
Molecular Weight1784.29 g/mol
Exact Mass1782.84
IUPAC NameN-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile
SMILESCc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(C#N)ccc1N2c1cccc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C46H34N4.C45H44N4.C35H24N4/c47-44(49-45(34-17-5-2-6-18-34)48-31-32-15-3-1-4-16-32)33-27-29-35(30-28-33)50-42-25-13-11-23-40(42)46(41-24-12-14-26-43(41)50)38-21-9-7-19-36(38)37-20-8-10-22-39(37)46;1-29-11-15-31(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;1-35(2)29-19-23(22-36)15-17-33(29)39(34-18-16-24(37-3)20-30(34)35)26-10-8-9-25(21-26)38-31-13-6-4-11-27(31)28-12-5-7-14-32(28)38/h1-30H,31H2,(H2,47,48,49);3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48);4-21H,1-2H3
InChIKeyFMDOFTNSFMIJHN-UHFFFAOYSA-N
XLogP29.68
TPSA144.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001784.29
LogP ≤ 529.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile with MolForge

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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;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile?
The IUPAC name of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile (CID 163554838) is N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile.
What is the SMILES notation for N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile?
The canonical SMILES for N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile is Cc1ccc(C/N=C(/N=C(\N)c2ccc(N3c4ccccc4C4(c5ccccc53)C3CC5CC(C3)CC4C5)cc2)c2ccc(C)cc2)cc1.N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1.[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(C#N)ccc1N2c1cccc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile?
The InChIKey is FMDOFTNSFMIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4.C45H44N4.C35H24N4/c47-44(49-45(34-17-5-2-6-18-34)48-31-32-15-3-1-4-16-32)33-27-29-35(30-28-33)50-42-25-13-11-23-40(42)46(41-24-12-14-26-43(41)50)38-21-9-7-19-36(38)37-20-8-10-22-39(37)46;1-29-11-15-31(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;1-35(2)29-19-23(22-36)15-17-33(29)39(34-18-16-24(37-3)20-30(34)35)26-10-8-9-25(21-26)38-31-13-6-4-11-27(31)28-12-5-7-14-32(28)38/h1-30H,31H2,(H2,47,48,49);3-22,32-33,36-37H,23-28H2,1-2H3,(H2,46,47,48);4-21H,1-2H3.
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'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile?
N-[amino-(4-spiro[acridine-9,2'-adamantane]-10-ylphenyl)methylidene]-4-methyl-N'-[(4-methylphenyl)methyl]benzenecarboximidamide;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile has a molecular weight of 1784.29 g/mol, XLogP of 29.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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;N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide;10-(3-carbazol-9-ylphenyl)-7-isocyano-9,9-dimethylacridine-2-carbonitrile is sourced from PubChem (CID 163554838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).