16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene

C66H40N2O2 — CID 89090591

About 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene

16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene (PubChem CID 89090591) has the molecular formula C66H40N2O2 and a molecular weight of 893.06 g/mol. Its IUPAC name is 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene.

Molecular Properties

• Compound Name: 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene
• PubChem CID: 89090591
• Molecular Formula: C66H40N2O2
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.31
• IUPAC Name: 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene
• SMILES: CC12c3ccc4c(c3)N(c3ccc5c6c7cc(ccc7c(c5c3)-c3ccc(c1c3)-c1ccccc12)N1c2ccccc2Oc2ccc(cc21)C1(C)c2ccccc2-c2ccc-6cc21)c1ccccc1O4
• InChI: InChI=1S/C66H40N2O2/c1-65-39-21-29-61-57(33-39)67(55-15-7-9-17-59(55)69-61)41-23-28-48-49(35-41)63(37-19-25-45(53(65)31-37)43-11-3-5-13-51(43)65)47-27-24-42-36-50(47)64(48)38-20-26-46-44-12-4-6-14-52(44)66(2,54(46)32-38)40-22-30-62-58(34-40)68(42)56-16-8-10-18-60(56)70-62/h3-36H,1-2H3
• InChIKey: GLLDWIWITNLSER-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene?

The IUPAC name of 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene (CID 89090591) is 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene.

What is the SMILES notation for 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene?

The canonical SMILES for 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene is CC12c3ccc4c(c3)N(c3ccc5c6c7cc(ccc7c(c5c3)-c3ccc(c1c3)-c1ccccc12)N1c2ccccc2Oc2ccc(cc21)C1(C)c2ccccc2-c2ccc-6cc21)c1ccccc1O4.

What is the InChIKey of 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene?

The InChIKey is GLLDWIWITNLSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2O2/c1-65-39-21-29-61-57(33-39)67(55-15-7-9-17-59(55)69-61)41-23-28-48-49(35-41)63(37-19-25-45(53(65)31-37)43-11-3-5-13-51(43)65)47-27-24-42-36-50(47)64(48)38-20-26-46-44-12-4-6-14-52(44)66(2,54(46)32-38)40-22-30-62-58(34-40)68(42)56-16-8-10-18-60(56)70-62/h3-36H,1-2H3.

What are the key properties of 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene?

16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene has a molecular weight of 893.06 g/mol, XLogP of 17.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,44-dimethyl-21,49-dioxa-28,56-diazaheptadecacyclo[31.23.2.26,9.217,20.229,32.234,37.245,48.04,58.05,31.08,16.010,15.019,28.022,27.036,44.038,43.047,56.050,55]octahexaconta-1(57),2,4(58),5(31),6,8,10,12,14,17,19,22,24,26,29,32,34,36,38,40,42,45,47,50,52,54,59,61,63,65,67-hentriacontaene is sourced from PubChem (CID 89090591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).