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

IUPAC3-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
SMILESCN(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
InChIInChI=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+
InChIKeyNYLFKQTVYOBUGV-BNZWNSDPSA-N
MW811.12 g/mol
LogP11.95
Rot. Bonds13

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 Name3-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 CID159921414
Molecular FormulaC50H54N8OSi
Molecular Weight811.12 g/mol
Exact Mass810.42
IUPAC Name3-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
SMILESCN(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
InChIInChI=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+
InChIKeyNYLFKQTVYOBUGV-BNZWNSDPSA-N
XLogP11.95
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 511.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
CID 22494882
6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]-1H-indazole;1,1,1-trifluoro-3-hydroxypropan-2-one;trimethyl-[2-[[6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]silane
CID 158357251
3-N-methyl-3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
CID 21877264
N-methyl-N-phenyl-3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
CID 21877342
3-N-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
CID 21877519
N-methyl-N-{3-styryl-1-[2-(trimethyl-silanyl)-ethoxymethyl]-1H-indazol-6-yl}-benzene-1,3-diamine
CID 69369951
methyl-phenyl-(3-styryl-1-[2-(trimethyl-silanyl)-ethoxymethyl]-1H-indazol-6-yl)-amine
CID 69370392
N-{3-styryl-1-[2-(trimethyl-silanyl)ethoxymethyl]-1H-indazol-6-yl}-benzene-1,3-diamine
CID 69370485
3-styryl-1-[2-(trimethyl-silanyl)-ethoxymethyl]-1H-indazol-6-ylamine
CID 69370980
3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-4-amine
CID 69732210
3-(2-Phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-amine
CID 69732211
N-methyl-N-phenyl-3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-amine
CID 90817829

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).