(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene

C33H48N4O2S — CID 102093355

IUPAC(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
SMILESCCCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccc(OCCCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C33H48N4O2S/c1-3-5-7-9-11-13-15-17-27-39-31-24-20-29(21-25-31)34-36-33-37-35-32(40-33)28-18-22-30(23-19-28)38-26-16-14-12-10-8-6-4-2/h18-25H,3-17,26-27H2,1-2H3/b36-34+
InChIKeyOGACFGNCWDDNQQ-JMUUFCRMSA-N
MW564.84 g/mol
LogP11.27
Rot. Bonds22

About (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene

(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene (PubChem CID 102093355) has the molecular formula C33H48N4O2S and a molecular weight of 564.84 g/mol. Its IUPAC name is (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene.

Molecular Properties

Compound Name(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
PubChem CID102093355
Molecular FormulaC33H48N4O2S
Molecular Weight564.84 g/mol
Exact Mass564.35
IUPAC Name(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
SMILESCCCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccc(OCCCCCCCCC)cc3)s2)cc1
InChIInChI=1S/C33H48N4O2S/c1-3-5-7-9-11-13-15-17-27-39-31-24-20-29(21-25-31)34-36-33-37-35-32(40-33)28-18-22-30(23-19-28)38-26-16-14-12-10-8-6-4-2/h18-25H,3-17,26-27H2,1-2H3/b36-34+
InChIKeyOGACFGNCWDDNQQ-JMUUFCRMSA-N
XLogP11.27
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene
CID 101148826
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 177478142
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene?
The IUPAC name of (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene (CID 102093355) is (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene.
What is the SMILES notation for (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene?
The canonical SMILES for (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene is CCCCCCCCCCOc1ccc(/N=N/c2nnc(-c3ccc(OCCCCCCCCC)cc3)s2)cc1.
What is the InChIKey of (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene?
The InChIKey is OGACFGNCWDDNQQ-JMUUFCRMSA-N. The full InChI is InChI=1S/C33H48N4O2S/c1-3-5-7-9-11-13-15-17-27-39-31-24-20-29(21-25-31)34-36-33-37-35-32(40-33)28-18-22-30(23-19-28)38-26-16-14-12-10-8-6-4-2/h18-25H,3-17,26-27H2,1-2H3/b36-34+.
What are the key properties of (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene?
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene has a molecular weight of 564.84 g/mol, XLogP of 11.27, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene is sourced from PubChem (CID 102093355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).