4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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

C80H92N4O12 — CID 101120872

IUPAC4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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
SMILESCCCCCCC1c2cc3c4c(OCc5ccncc5)c2OCOc2c1cc1c(c2OCc2ccncc2)OCOc2c(cc5c(c2OCc2ccncc2)OCOc2c(cc(c(c2OCc2ccncc2)OCO4)C3CCCCCC)C5CCCCCC)C1CCCCCC
InChIInChI=1S/C80H92N4O12/c1-5-9-13-17-21-57-61-41-63-58(22-18-14-10-6-2)65-43-67-60(24-20-16-12-8-4)68-44-66-59(23-19-15-11-7-3)64-42-62(57)70-78(86-46-54-27-35-82-36-28-54)72(64)92-51-94-74(66)80(88-48-56-31-39-84-40-32-56)76(68)96-52-95-75(67)79(87-47-55-29-37-83-38-30-55)73(65)93-50-91-71(63)77(69(61)89-49-90-70)85-45-53-25-33-81-34-26-53/h25-44,57-60H,5-24,45-52H2,1-4H3
InChIKeyNTPSAJXCWMGUPH-UHFFFAOYSA-N
MW1301.63 g/mol
LogP19.22
Rot. Bonds32

About 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 101120872) has the molecular formula C80H92N4O12 and a molecular weight of 1301.63 g/mol. Its IUPAC name is 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 Name4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 CID101120872
Molecular FormulaC80H92N4O12
Molecular Weight1301.63 g/mol
Exact Mass1300.67
IUPAC Name4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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
SMILESCCCCCCC1c2cc3c4c(OCc5ccncc5)c2OCOc2c1cc1c(c2OCc2ccncc2)OCOc2c(cc5c(c2OCc2ccncc2)OCOc2c(cc(c(c2OCc2ccncc2)OCO4)C3CCCCCC)C5CCCCCC)C1CCCCCC
InChIInChI=1S/C80H92N4O12/c1-5-9-13-17-21-57-61-41-63-58(22-18-14-10-6-2)65-43-67-60(24-20-16-12-8-4)68-44-66-59(23-19-15-11-7-3)64-42-62(57)70-78(86-46-54-27-35-82-36-28-54)72(64)92-51-94-74(66)80(88-48-56-31-39-84-40-32-56)76(68)96-52-95-75(67)79(87-47-55-29-37-83-38-30-55)73(65)93-50-91-71(63)77(69(61)89-49-90-70)85-45-53-25-33-81-34-26-53/h25-44,57-60H,5-24,45-52H2,1-4H3
InChIKeyNTPSAJXCWMGUPH-UHFFFAOYSA-N
XLogP19.22
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.63
LogP ≤ 519.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 101120872) is 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 CCCCCCC1c2cc3c4c(OCc5ccncc5)c2OCOc2c1cc1c(c2OCc2ccncc2)OCOc2c(cc5c(c2OCc2ccncc2)OCOc2c(cc(c(c2OCc2ccncc2)OCO4)C3CCCCCC)C5CCCCCC)C1CCCCCC.
What is the InChIKey of 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 NTPSAJXCWMGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92N4O12/c1-5-9-13-17-21-57-61-41-63-58(22-18-14-10-6-2)65-43-67-60(24-20-16-12-8-4)68-44-66-59(23-19-15-11-7-3)64-42-62(57)70-78(86-46-54-27-35-82-36-28-54)72(64)92-51-94-74(66)80(88-48-56-31-39-84-40-32-56)76(68)96-52-95-75(67)79(87-47-55-29-37-83-38-30-55)73(65)93-50-91-71(63)77(69(61)89-49-90-70)85-45-53-25-33-81-34-26-53/h25-44,57-60H,5-24,45-52H2,1-4H3.
What are the key properties of 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 1301.63 g/mol, XLogP of 19.22, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[25,29,33,37-tetrahexyl-12,18,39-tris(pyridin-4-ylmethoxy)-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 101120872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).