2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol

C35H29F6N3OS2 — CID 122375468

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol
SMILESCC1=CC2=C3C(=C4C=C(c5ccc(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)SC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C35H29F6N3OS2/c1-20-14-25-29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-32(26,3)31(25,2)46-20)21-10-11-27(45)22(15-21)17-44(18-23-8-4-6-12-42-23)19-24-9-5-7-13-43-24/h4-16,45H,17-19H2,1-3H3
InChIKeyJSXOQJZFVGIZLJ-UHFFFAOYSA-N
MW685.76 g/mol
LogP9.17
Rot. Bonds7

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol (PubChem CID 122375468) has the molecular formula C35H29F6N3OS2 and a molecular weight of 685.76 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol
PubChem CID122375468
Molecular FormulaC35H29F6N3OS2
Molecular Weight685.76 g/mol
Exact Mass685.17
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol
SMILESCC1=CC2=C3C(=C4C=C(c5ccc(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)SC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C35H29F6N3OS2/c1-20-14-25-29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-32(26,3)31(25,2)46-20)21-10-11-27(45)22(15-21)17-44(18-23-8-4-6-12-42-23)19-24-9-5-7-13-43-24/h4-16,45H,17-19H2,1-3H3
InChIKeyJSXOQJZFVGIZLJ-UHFFFAOYSA-N
XLogP9.17
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-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-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
CID 91505249
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 9996071
2-[[(2-Hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
CID 21137982
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855
4-(Tert-butyl)-2-((4-methylpiperazin-1-yl)methyl)-6-(6-(trifluoromethyl)pyridin-3-yl)phenol dihydrochloride
CID 86718579
4-Tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]phenol
CID 86718580
4-(Tert-butyl)-2-(piperidin-1-ylmethyl)-6-(6-(trifluoromethyl)pyridin-3-yl)phenol hydrochloride
CID 86718582
4-Tert-butyl-2-(piperidin-1-ylmethyl)-6-[6-(trifluoromethyl)pyridin-3-yl]phenol
CID 86718583
2-((Tert-butylamino)methyl)-4,6-bis(6-(trifluoromethyl)pyridin-3-yl)phenol
CID 90122616
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium
CID 135967424
2-((Bis(2-pyridinylmethyl)amino)methyl)-4,6-dimethylphenol
CID 362970
[Bis(2-pyridylmethyl)(3,5-di-tert-butyl-2-hydroxybenzyl)amine]
CID 11395968

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol (CID 122375468) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol is CC1=CC2=C3C(=C4C=C(c5ccc(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)SC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol?
The InChIKey is JSXOQJZFVGIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F6N3OS2/c1-20-14-25-29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-32(26,3)31(25,2)46-20)21-10-11-27(45)22(15-21)17-44(18-23-8-4-6-12-42-23)19-24-9-5-7-13-43-24/h4-16,45H,17-19H2,1-3H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol has a molecular weight of 685.76 g/mol, XLogP of 9.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-(8,8,9,9,10,10-hexafluoro-1,2,14-trimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenol is sourced from PubChem (CID 122375468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).