[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate

C27H23N5O4S — CID 126726158

IUPAC[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCCCCCCc1ccsc1C#Cc1ncnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)n1
InChIInChI=1S/C27H23N5O4S/c1-2-3-4-5-6-19-10-12-37-25(19)7-8-26-29-16-30-27(32-26)24-15-21(36-18-34)14-23(31-24)22-13-20(35-17-33)9-11-28-22/h9-18H,2-6H2,1H3
InChIKeyWYQAESTVGREFBQ-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.65
Rot. Bonds11

About [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 126726158) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID126726158
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCCCCCCc1ccsc1C#Cc1ncnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)n1
InChIInChI=1S/C27H23N5O4S/c1-2-3-4-5-6-19-10-12-37-25(19)7-8-26-29-16-30-27(32-26)24-15-21(36-18-34)14-23(31-24)22-13-20(35-17-33)9-11-28-22/h9-18H,2-6H2,1H3
InChIKeyWYQAESTVGREFBQ-UHFFFAOYSA-N
XLogP4.65
TPSA117.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140780500
[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140780311
[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140780450
[2-[4-formyloxy-6-[4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061529
[2-[4-formyloxy-6-[4-(7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 159715339
[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435328
3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
CID 87526183
[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 153435265
[2-[4-formyloxy-6-[4-[5-(3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435234
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate
CID 58130106
[2-[4-formyloxy-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-(5-pentylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435230

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate (CID 126726158) is [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate is CCCCCCc1ccsc1C#Cc1ncnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)n1.
What is the InChIKey of [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is WYQAESTVGREFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-2-3-4-5-6-19-10-12-37-25(19)7-8-26-29-16-30-27(32-26)24-15-21(36-18-34)14-23(31-24)22-13-20(35-17-33)9-11-28-22/h9-18H,2-6H2,1H3.
What are the key properties of [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 513.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 126726158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).