3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine

C₅₀H₅₄N₈OSi — CID 159921414

About 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine

3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine (PubChem CID 159921414) has the molecular formula C₅₀H₅₄N₈OSi and a molecular weight of 811.12 g/mol. Its IUPAC name is 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
• PubChem CID: 159921414
• Molecular Formula: C₅₀H₅₄N₈OSi
• Molecular Weight: 811.12 g/mol
• Exact Mass: 810.42
• IUPAC Name: 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
• SMILES: CN(c1cccc(N)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1.CN(c1cccc(N)c1)c1ccc2c(/C=C/c3ccccc3)nn(COCC[Si](C)(C)C)c2c1
• InChI: InChI=1S/C28H34N4OSi.C22H20N4/c1-31(24-12-8-11-23(29)19-24)25-14-15-26-27(16-13-22-9-6-5-7-10-22)30-32(28(26)20-25)21-33-17-18-34(2,3)4;1-26(18-9-5-8-17(23)14-18)19-11-12-20-21(24-25-22(20)15-19)13-10-16-6-3-2-4-7-16/h5-16,19-20H,17-18,21,29H2,1-4H3;2-15H,23H2,1H3,(H,24,25)/b16-13+;13-10+
• InChIKey: NYLFKQTVYOBUGV-BNZWNSDPSA-N
• XLogP: 11.95
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.12
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?

The IUPAC name of 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine (CID 159921414) is 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?

The canonical SMILES for 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine is CN(c1cccc(N)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1.CN(c1cccc(N)c1)c1ccc2c(/C=C/c3ccccc3)nn(COCC[Si](C)(C)C)c2c1.

What is the InChIKey of 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?

The InChIKey is NYLFKQTVYOBUGV-BNZWNSDPSA-N. The full InChI is InChI=1S/C28H34N4OSi.C22H20N4/c1-31(24-12-8-11-23(29)19-24)25-14-15-26-27(16-13-22-9-6-5-7-10-22)30-32(28(26)20-25)21-33-17-18-34(2,3)4;1-26(18-9-5-8-17(23)14-18)19-11-12-20-21(24-25-22(20)15-19)13-10-16-6-3-2-4-7-16/h5-16,19-20H,17-18,21,29H2,1-4H3;2-15H,23H2,1H3,(H,24,25)/b16-13+;13-10+.

What are the key properties of 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?

3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine has a molecular weight of 811.12 g/mol, XLogP of 11.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]benzene-1,3-diamine;3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 159921414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159921414 — identifiers, structure, computed properties (public domain)

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