2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate

C65H94N6O7S3 — CID 54094191

IUPAC2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate
SMILESCCCCCCCCCc1nnc(-c2ccc(OC(CCCCCCCC)C(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)C(=O)OCC(O)CO)cc2)s1
InChIInChI=1S/C65H94N6O7S3/c1-5-9-13-17-21-25-29-33-58-66-69-61(79-58)50-36-42-54(43-37-50)76-57(32-28-24-20-16-12-8-4)65(64(74)75-49-53(73)48-72,77-55-44-38-51(39-45-55)62-70-67-59(80-62)34-30-26-22-18-14-10-6-2)78-56-46-40-52(41-47-56)63-71-68-60(81-63)35-31-27-23-19-15-11-7-3/h36-47,53,57,72-73H,5-35,48-49H2,1-4H3
InChIKeyMVYCKRCWVUGFFM-UHFFFAOYSA-N
MW1167.70 g/mol
LogP17.37
Rot. Bonds45

About 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate

2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate (PubChem CID 54094191) has the molecular formula C65H94N6O7S3 and a molecular weight of 1167.70 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate
PubChem CID54094191
Molecular FormulaC65H94N6O7S3
Molecular Weight1167.70 g/mol
Exact Mass1166.63
IUPAC Name2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate
SMILESCCCCCCCCCc1nnc(-c2ccc(OC(CCCCCCCC)C(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)C(=O)OCC(O)CO)cc2)s1
InChIInChI=1S/C65H94N6O7S3/c1-5-9-13-17-21-25-29-33-58-66-69-61(79-58)50-36-42-54(43-37-50)76-57(32-28-24-20-16-12-8-4)65(64(74)75-49-53(73)48-72,77-55-44-38-51(39-45-55)62-70-67-59(80-62)34-30-26-22-18-14-10-6-2)78-56-46-40-52(41-47-56)63-71-68-60(81-63)35-31-27-23-19-15-11-7-3/h36-47,53,57,72-73H,5-35,48-49H2,1-4H3
InChIKeyMVYCKRCWVUGFFM-UHFFFAOYSA-N
XLogP17.37
TPSA171.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.70
LogP ≤ 517.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate with MolForge

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Related Compounds

[4-(5-heptyl-1,3,4-thiadiazol-2-yl)phenyl] (2S,3R)-3-cyano-2-methylhexanoate
CID 67941421
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate
CID 10393046
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
2-heptyl-5-[7-(5-heptyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-1,3,4-thiadiazole
CID 58037405
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate (CID 54094191) is 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate is CCCCCCCCCc1nnc(-c2ccc(OC(CCCCCCCC)C(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)(Oc3ccc(-c4nnc(CCCCCCCCC)s4)cc3)C(=O)OCC(O)CO)cc2)s1.
What is the InChIKey of 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate?
The InChIKey is MVYCKRCWVUGFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H94N6O7S3/c1-5-9-13-17-21-25-29-33-58-66-69-61(79-58)50-36-42-54(43-37-50)76-57(32-28-24-20-16-12-8-4)65(64(74)75-49-53(73)48-72,77-55-44-38-51(39-45-55)62-70-67-59(80-62)34-30-26-22-18-14-10-6-2)78-56-46-40-52(41-47-56)63-71-68-60(81-63)35-31-27-23-19-15-11-7-3/h36-47,53,57,72-73H,5-35,48-49H2,1-4H3.
What are the key properties of 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate?
2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate has a molecular weight of 1167.70 g/mol, XLogP of 17.37, 45 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2,3-tris[4-(5-nonyl-1,3,4-thiadiazol-2-yl)phenoxy]undecanoate is sourced from PubChem (CID 54094191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).