6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne

C48H38N2O6 — CID 177495721

About 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne

6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne (PubChem CID 177495721) has the molecular formula C48H38N2O6 and a molecular weight of 738.84 g/mol. Its IUPAC name is 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne.

Molecular Properties

• Compound Name: 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne
• PubChem CID: 177495721
• Molecular Formula: C48H38N2O6
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.27
• IUPAC Name: 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne
• SMILES: C1#Cc2ccccc2OCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOc2ccccc2C#C1
• InChI: InChI=1S/C48H38N2O6/c1-2-8-38-10-4-6-12-46(38)56-34-30-52-28-32-54-42-23-17-36(18-24-42)44-26-20-40-14-13-39-19-25-43(49-47(39)48(40)50-44)35-15-21-41(22-16-35)53-31-27-51-29-33-55-45-11-5-3-9-37(45)7-1/h3-6,9-26H,27-34H2
• InChIKey: STPHVTXMJNUNSY-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne?

The IUPAC name of 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne (CID 177495721) is 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne.

What is the SMILES notation for 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne?

The canonical SMILES for 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne is C1#Cc2ccccc2OCCOCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCOCCOc2ccccc2C#C1.

What is the InChIKey of 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne?

The InChIKey is STPHVTXMJNUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O6/c1-2-8-38-10-4-6-12-46(38)56-34-30-52-28-32-54-42-23-17-36(18-24-42)44-26-20-40-14-13-39-19-25-43(49-47(39)48(40)50-44)35-15-21-41(22-16-35)53-31-27-51-29-33-55-45-11-5-3-9-37(45)7-1/h3-6,9-26H,27-34H2.

What are the key properties of 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne?

6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne has a molecular weight of 738.84 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne is sourced from PubChem (CID 177495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).