4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine

C100H132N4O12 — CID 101120873

About 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine

4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine (PubChem CID 101120873) has the molecular formula C100H132N4O12 and a molecular weight of 1582.17 g/mol. Its IUPAC name is 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine.

Molecular Properties

• Compound Name: 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine
• PubChem CID: 101120873
• Molecular Formula: C100H132N4O12
• Molecular Weight: 1582.17 g/mol
• Exact Mass: 1580.98
• IUPAC Name: 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine
• SMILES: CCCCCCCCCCCC1c2cc3c4c(OCc5ccncc5)c2OCOc2c1cc1c(c2OCc2ccncc2)OCOc2c(cc5c(c2OCc2ccncc2)OCOc2c(cc(c(c2OCc2ccncc2)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
• InChI: InChI=1S/C100H132N4O12/c1-5-9-13-17-21-25-29-33-37-41-77-81-61-83-78(42-38-34-30-26-22-18-14-10-6-2)85-63-87-80(44-40-36-32-28-24-20-16-12-8-4)88-64-86-79(43-39-35-31-27-23-19-15-11-7-3)84-62-82(77)90-98(106-66-74-47-55-102-56-48-74)92(84)112-71-114-94(86)100(108-68-76-51-59-104-60-52-76)96(88)116-72-115-95(87)99(107-67-75-49-57-103-58-50-75)93(85)113-70-111-91(83)97(89(81)109-69-110-90)105-65-73-45-53-101-54-46-73/h45-64,77-80H,5-44,65-72H2,1-4H3
• InChIKey: SWVPDJXEYYSTCC-UHFFFAOYSA-N
• XLogP: 27.02
• TPSA: 162.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.17
LogP ≤ 5	27.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine?

The IUPAC name of 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine (CID 101120873) is 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine.

What is the SMILES notation for 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine?

The canonical SMILES for 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine is CCCCCCCCCCCC1c2cc3c4c(OCc5ccncc5)c2OCOc2c1cc1c(c2OCc2ccncc2)OCOc2c(cc5c(c2OCc2ccncc2)OCOc2c(cc(c(c2OCc2ccncc2)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.

What is the InChIKey of 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine?

The InChIKey is SWVPDJXEYYSTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H132N4O12/c1-5-9-13-17-21-25-29-33-37-41-77-81-61-83-78(42-38-34-30-26-22-18-14-10-6-2)85-63-87-80(44-40-36-32-28-24-20-16-12-8-4)88-64-86-79(43-39-35-31-27-23-19-15-11-7-3)84-62-82(77)90-98(106-66-74-47-55-102-56-48-74)92(84)112-71-114-94(86)100(108-68-76-51-59-104-60-52-76)96(88)116-72-115-95(87)99(107-67-75-49-57-103-58-50-75)93(85)113-70-111-91(83)97(89(81)109-69-110-90)105-65-73-45-53-101-54-46-73/h45-64,77-80H,5-44,65-72H2,1-4H3.

What are the key properties of 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine?

4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine has a molecular weight of 1582.17 g/mol, XLogP of 27.02, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12,18,39-tris(pyridin-4-ylmethoxy)-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxymethyl]pyridine is sourced from PubChem (CID 101120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).