2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole

C34H42N8O2 — CID 10651109

IUPAC2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3nnc(-c4nnc(-c5ccc(CCCCCCCC)cc5)o4)nn3)o2)cc1
InChIInChI=1S/C34H42N8O2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)31-39-41-33(43-31)29-35-37-30(38-36-29)34-42-40-32(44-34)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyYJCPXKHMSJGCKR-UHFFFAOYSA-N
MW594.76 g/mol
LogP8.51
Rot. Bonds18

About 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole

2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole (PubChem CID 10651109) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
PubChem CID10651109
Molecular FormulaC34H42N8O2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Name2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
SMILESCCCCCCCCc1ccc(-c2nnc(-c3nnc(-c4nnc(-c5ccc(CCCCCCCC)cc5)o4)nn3)o2)cc1
InChIInChI=1S/C34H42N8O2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)31-39-41-33(43-31)29-35-37-30(38-36-29)34-42-40-32(44-34)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyYJCPXKHMSJGCKR-UHFFFAOYSA-N
XLogP8.51
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-butylphenyl)-5-[4-(4-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 163686771
2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522269
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 71764981
2-(4-heptylphenyl)-1,3-oxazole
CID 59546194
2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
CID 70992285
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole (CID 10651109) is 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole is CCCCCCCCc1ccc(-c2nnc(-c3nnc(-c4nnc(-c5ccc(CCCCCCCC)cc5)o4)nn3)o2)cc1.
What is the InChIKey of 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole?
The InChIKey is YJCPXKHMSJGCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)31-39-41-33(43-31)29-35-37-30(38-36-29)34-42-40-32(44-34)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole?
2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole has a molecular weight of 594.76 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 10651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).