bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate

C41H63F2N3O7Si — CID 67702309

IUPACbis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO.C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H48O7.C16H15F2N3Si/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)25(31)32-24(22(29)19-27)23(30)21(28)18-26;1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h10-11,20-24,26-30H,3-9,12-19H2,1-2H3;2-11H,12H2,1H3/b11-10-;/t20?,21-,22+,23+,24+;/m0./s1
InChIKeySCTHGPKARIRJEU-BVXPZDCHSA-N
MW776.05 g/mol
LogP5.24
Rot. Bonds25

About bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate

bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate (PubChem CID 67702309) has the molecular formula C41H63F2N3O7Si and a molecular weight of 776.05 g/mol. Its IUPAC name is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate
PubChem CID67702309
Molecular FormulaC41H63F2N3O7Si
Molecular Weight776.05 g/mol
Exact Mass775.44
IUPAC Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO.C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H48O7.C16H15F2N3Si/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)25(31)32-24(22(29)19-27)23(30)21(28)18-26;1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h10-11,20-24,26-30H,3-9,12-19H2,1-2H3;2-11H,12H2,1H3/b11-10-;/t20?,21-,22+,23+,24+;/m0./s1
InChIKeySCTHGPKARIRJEU-BVXPZDCHSA-N
XLogP5.24
TPSA158.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.05
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate with MolForge

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Related Compounds

2-methylicosa-11,14-dienamide
CID 175746328
(E)-2-methyloctadec-9-enamide
CID 19371032
bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate
CID 141133574
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
CID 11374052
(Z,2S)-2-methyloctadec-9-enoyl chloride
CID 129408802
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate?
The IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate (CID 67702309) is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate.
What is the SMILES notation for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate?
The canonical SMILES for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(C)C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO.C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate?
The InChIKey is SCTHGPKARIRJEU-BVXPZDCHSA-N. The full InChI is InChI=1S/C25H48O7.C16H15F2N3Si/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)25(31)32-24(22(29)19-27)23(30)21(28)18-26;1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h10-11,20-24,26-30H,3-9,12-19H2,1-2H3;2-11H,12H2,1H3/b11-10-;/t20?,21-,22+,23+,24+;/m0./s1.
What are the key properties of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate?
bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate has a molecular weight of 776.05 g/mol, XLogP of 5.24, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane;[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] (Z)-2-methyloctadec-9-enoate is sourced from PubChem (CID 67702309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).