2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine

C29H34N2S — CID 22157225

IUPAC2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
SMILESCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)cc3)nc2)cc1
InChIInChI=1S/C29H34N2S/c1-2-3-4-5-6-7-8-9-10-11-24-12-14-25(15-13-24)27-18-21-29(30-22-27)26-16-19-28(20-17-26)31-23-32/h12-22H,2-11H2,1H3
InChIKeyNODNSTCETUNVEA-UHFFFAOYSA-N
MW442.67 g/mol
LogP9.22
Rot. Bonds13

About 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine

2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine (PubChem CID 22157225) has the molecular formula C29H34N2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
PubChem CID22157225
Molecular FormulaC29H34N2S
Molecular Weight442.67 g/mol
Exact Mass442.24
IUPAC Name2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
SMILESCCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)cc3)nc2)cc1
InChIInChI=1S/C29H34N2S/c1-2-3-4-5-6-7-8-9-10-11-24-12-14-25(15-13-24)27-18-21-29(30-22-27)26-16-19-28(20-17-26)31-23-32/h12-22H,2-11H2,1H3
InChIKeyNODNSTCETUNVEA-UHFFFAOYSA-N
XLogP9.22
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine
CID 173402305
2,5-bis(4-octylphenyl)pyridine
CID 139839621
2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
CID 19891556
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
2-(4-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967

Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine?
The IUPAC name of 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine (CID 22157225) is 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine?
The canonical SMILES for 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine is CCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(N=C=S)cc3)nc2)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine?
The InChIKey is NODNSTCETUNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2S/c1-2-3-4-5-6-7-8-9-10-11-24-12-14-25(15-13-24)27-18-21-29(30-22-27)26-16-19-28(20-17-26)31-23-32/h12-22H,2-11H2,1H3.
What are the key properties of 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine?
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine has a molecular weight of 442.67 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine is sourced from PubChem (CID 22157225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).