8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne

C80H84N4O4 — CID 134941200

About 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne

8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne (PubChem CID 134941200) has the molecular formula C80H84N4O4 and a molecular weight of 1165.58 g/mol. Its IUPAC name is 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne.

Molecular Properties

• Compound Name: 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
• PubChem CID: 134941200
• Molecular Formula: C80H84N4O4
• Molecular Weight: 1165.58 g/mol
• Exact Mass: 1164.65
• IUPAC Name: 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
• SMILES: CCCCCCOCc1cc2cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CC#C2
• InChI: InChI=1S/C80H84N4O4/c1-5-9-13-21-37-85-57-65-41-61-25-17-18-26-62-42-66(58-86-38-22-14-10-6-2)50-74(46-62)71-31-35-79(83-55-71)80-36-32-72(56-84-80)76-48-64(44-68(52-76)60-88-40-24-16-12-8-4)28-20-19-27-63-43-67(59-87-39-23-15-11-7-3)51-75(47-63)70-30-34-78(82-54-70)77-33-29-69(53-81-77)73(45-61)49-65/h29-36,41-56H,5-16,21-24,37-40,57-60H2,1-4H3
• InChIKey: VFTMFQFCWVIKES-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.58
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne?

The IUPAC name of 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne (CID 134941200) is 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne.

What is the SMILES notation for 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne?

The canonical SMILES for 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne is CCCCCCOCc1cc2cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CC#C2.

What is the InChIKey of 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne?

The InChIKey is VFTMFQFCWVIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H84N4O4/c1-5-9-13-21-37-85-57-65-41-61-25-17-18-26-62-42-66(58-86-38-22-14-10-6-2)50-74(46-62)71-31-35-79(83-55-71)80-36-32-72(56-84-80)76-48-64(44-68(52-76)60-88-40-24-16-12-8-4)28-20-19-27-63-43-67(59-87-39-23-15-11-7-3)51-75(47-63)70-30-34-78(82-54-70)77-33-29-69(53-81-77)73(45-61)49-65/h29-36,41-56H,5-16,21-24,37-40,57-60H2,1-4H3.

What are the key properties of 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne?

8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne has a molecular weight of 1165.58 g/mol, XLogP of 18.78, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,17,30,39-tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne is sourced from PubChem (CID 134941200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).