13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione

C48H41N5O8 — CID 101003424

About 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione

13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione (PubChem CID 101003424) has the molecular formula C48H41N5O8 and a molecular weight of 815.88 g/mol. Its IUPAC name is 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione.

Molecular Properties

• Compound Name: 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione
• PubChem CID: 101003424
• Molecular Formula: C48H41N5O8
• Molecular Weight: 815.88 g/mol
• Exact Mass: 815.30
• IUPAC Name: 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione
• SMILES: O=C1Nc2cccc(n2)C#Cc2cc(OCc3ccccc3)cc(n2)C#Cc2cccc(n2)NC(=O)c2ccc(cc2)OCCOCCOCCOCCOc2ccc1cc2
• InChI: InChI=1S/C48H41N5O8/c54-47-36-12-20-42(21-13-36)59-30-28-57-26-24-56-25-27-58-29-31-60-43-22-14-37(15-23-43)48(55)53-46-11-5-9-39(51-46)17-19-41-33-44(61-34-35-6-2-1-3-7-35)32-40(49-41)18-16-38-8-4-10-45(50-38)52-47/h1-15,20-23,32-33H,24-31,34H2,(H,50,52,54)(H,51,53,55)
• InChIKey: SAEXWOGVVQAZOG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.88
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione?

The IUPAC name of 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione (CID 101003424) is 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione.

What is the SMILES notation for 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione?

The canonical SMILES for 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione is O=C1Nc2cccc(n2)C#Cc2cc(OCc3ccccc3)cc(n2)C#Cc2cccc(n2)NC(=O)c2ccc(cc2)OCCOCCOCCOCCOc2ccc1cc2.

What is the InChIKey of 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione?

The InChIKey is SAEXWOGVVQAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N5O8/c54-47-36-12-20-42(21-13-36)59-30-28-57-26-24-56-25-27-58-29-31-60-43-22-14-37(15-23-43)48(55)53-46-11-5-9-39(51-46)17-19-41-33-44(61-34-35-6-2-1-3-7-35)32-40(49-41)18-16-38-8-4-10-45(50-38)52-47/h1-15,20-23,32-33H,24-31,34H2,(H,50,52,54)(H,51,53,55).

What are the key properties of 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione?

13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione has a molecular weight of 815.88 g/mol, XLogP of 6.58, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenylmethoxy-29,32,35,38,41-pentaoxa-3,23,49,50,51-pentazahexacyclo[40.2.2.225,28.14,8.111,15.118,22]henpentaconta-1(45),4,6,8(51),11,13,15(50),18(49),19,21,25,27,42(46),43,47-pentadecaen-9,16-diyne-2,24-dione is sourced from PubChem (CID 101003424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).