2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol

C35H55N3OS — CID 140801656

IUPAC2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
SMILESC=S(CCCCCCCC)CCCCCCCCCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C35H55N3OS/c1-7-8-9-10-15-18-23-40(6)24-19-16-13-11-12-14-17-20-29-21-22-31-32(27-29)37-38(36-31)33-26-28(2)25-30(34(33)39)35(3,4)5/h21-22,25-27,39H,6-20,23-24H2,1-5H3
InChIKeyXGSPRVKQBSKIGF-UHFFFAOYSA-N
MW565.91 g/mol
LogP10.07
Rot. Bonds18

About 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol

2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol (PubChem CID 140801656) has the molecular formula C35H55N3OS and a molecular weight of 565.91 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
PubChem CID140801656
Molecular FormulaC35H55N3OS
Molecular Weight565.91 g/mol
Exact Mass565.41
IUPAC Name2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol
SMILESC=S(CCCCCCCC)CCCCCCCCCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1
InChIInChI=1S/C35H55N3OS/c1-7-8-9-10-15-18-23-40(6)24-19-16-13-11-12-14-17-20-29-21-22-31-32(27-29)37-38(36-31)33-26-28(2)25-30(34(33)39)35(3,4)5/h21-22,25-27,39H,6-20,23-24H2,1-5H3
InChIKeyXGSPRVKQBSKIGF-UHFFFAOYSA-N
XLogP10.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
CID 140801651
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 87691729
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
CID 15250399
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol (CID 140801656) is 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol is C=S(CCCCCCCC)CCCCCCCCCc1ccc2nn(-c3cc(C)cc(C(C)(C)C)c3O)nc2c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol?
The InChIKey is XGSPRVKQBSKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3OS/c1-7-8-9-10-15-18-23-40(6)24-19-16-13-11-12-14-17-20-29-21-22-31-32(27-29)37-38(36-31)33-26-28(2)25-30(34(33)39)35(3,4)5/h21-22,25-27,39H,6-20,23-24H2,1-5H3.
What are the key properties of 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol?
2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol has a molecular weight of 565.91 g/mol, XLogP of 10.07, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[5-[9-[methylidene(octyl)-λ4-sulfanyl]nonyl]benzotriazol-2-yl]phenol is sourced from PubChem (CID 140801656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).