5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole

C69H81N3O6S3 — CID 122209950

IUPAC5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCCCOc1ccc(-c2cc(-c3cc4c(s3)c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc3c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc43)on2)cc1
InChIInChI=1S/C69H81N3O6S3/c1-4-7-10-13-16-19-22-25-40-73-52-34-28-49(29-35-52)58-46-61(76-70-58)64-43-55-67(79-64)56-44-65(62-47-59(71-77-62)50-30-36-53(37-31-50)74-41-26-23-20-17-14-11-8-5-2)81-69(56)57-45-66(80-68(55)57)63-48-60(72-78-63)51-32-38-54(39-33-51)75-42-27-24-21-18-15-12-9-6-3/h28-39,43-48H,4-27,40-42H2,1-3H3
InChIKeyPXLWNFBUCGTDRP-UHFFFAOYSA-N
MW1144.62 g/mol
LogP22.86
Rot. Bonds36

About 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole

5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole (PubChem CID 122209950) has the molecular formula C69H81N3O6S3 and a molecular weight of 1144.62 g/mol. Its IUPAC name is 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole
PubChem CID122209950
Molecular FormulaC69H81N3O6S3
Molecular Weight1144.62 g/mol
Exact Mass1143.53
IUPAC Name5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCCCOc1ccc(-c2cc(-c3cc4c(s3)c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc3c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc43)on2)cc1
InChIInChI=1S/C69H81N3O6S3/c1-4-7-10-13-16-19-22-25-40-73-52-34-28-49(29-35-52)58-46-61(76-70-58)64-43-55-67(79-64)56-44-65(62-47-59(71-77-62)50-30-36-53(37-31-50)74-41-26-23-20-17-14-11-8-5-2)81-69(56)57-45-66(80-68(55)57)63-48-60(72-78-63)51-32-38-54(39-33-51)75-42-27-24-21-18-15-12-9-6-3/h28-39,43-48H,4-27,40-42H2,1-3H3
InChIKeyPXLWNFBUCGTDRP-UHFFFAOYSA-N
XLogP22.86
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.62
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole (CID 122209950) is 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole is CCCCCCCCCCOc1ccc(-c2cc(-c3cc4c(s3)c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc3c3cc(-c5cc(-c6ccc(OCCCCCCCCCC)cc6)no5)sc43)on2)cc1.
What is the InChIKey of 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole?
The InChIKey is PXLWNFBUCGTDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H81N3O6S3/c1-4-7-10-13-16-19-22-25-40-73-52-34-28-49(29-35-52)58-46-61(76-70-58)64-43-55-67(79-64)56-44-65(62-47-59(71-77-62)50-30-36-53(37-31-50)74-41-26-23-20-17-14-11-8-5-2)81-69(56)57-45-66(80-68(55)57)63-48-60(72-78-63)51-32-38-54(39-33-51)75-42-27-24-21-18-15-12-9-6-3/h28-39,43-48H,4-27,40-42H2,1-3H3.
What are the key properties of 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole?
5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole has a molecular weight of 1144.62 g/mol, XLogP of 22.86, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,14-bis[3-(4-decoxyphenyl)-1,2-oxazol-5-yl]-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-4-yl]-3-(4-decoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 122209950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).