[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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

C164H228N2O20 — CID 101492305

About [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

[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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 101492305) has the molecular formula C164H228N2O20 and a molecular weight of 2547.62 g/mol. Its IUPAC name is [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
• PubChem CID: 101492305
• Molecular Formula: C164H228N2O20
• Molecular Weight: 2547.62 g/mol
• Exact Mass: 2545.69
• IUPAC Name: [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
• SMILES: CCCCCCCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCCCCCCC)c1c(cc2c(c1OC(=O)c1ccnc(-c6cc(C(=O)Oc7c8c9cc%10c7C(CCCCCCCCCCC)c7cc%11c(cc7OCO%10)OCOc7cc%10c(cc7C%11CCCCCCCCCCC)C(CCCCCCCCCCC)c7cc(c(cc7OCO%10)OCO9)C8CCCCCCCCCCC)ccn6)c1)C(CCCCCCCCCCC)c1cc(c(cc1OCO2)OCO4)C3CCCCCCCCCCC)OCO5
• InChI: InChI=1S/C164H228N2O20/c1-9-17-25-33-41-49-57-65-73-81-119-127-95-128-120(82-74-66-58-50-42-34-26-18-10-2)132-98-136-124(86-78-70-62-54-46-38-30-22-14-6)158-154-107-153-157(123(85-77-69-61-53-45-37-29-21-13-5)135-97-131(119)145(103-149(135)177-113-181-153)173-109-169-141(127)101-142(128)170-110-174-146(132)104-150(136)178-114-182-154)161(158)185-163(167)117-89-91-165-139(93-117)140-94-118(90-92-166-140)164(168)186-162-159-125(87-79-71-63-55-47-39-31-23-15-7)137-99-133-121(83-75-67-59-51-43-35-27-19-11-3)129-96-130-122(84-76-68-60-52-44-36-28-20-12-4)134-100-138-126(88-80-72-64-56-48-40-32-24-16-8)160(162)156-108-155(159)183-115-179-151(137)105-147(133)175-111-171-143(129)102-144(130)172-112-176-148(134)106-152(138)180-116-184-156/h89-108,119-126H,9-88,109-116H2,1-8H3
• InChIKey: WAUJYQXLJBPWOK-UHFFFAOYSA-N
• XLogP: 47.46
• TPSA: 226.06 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 85
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2547.62
LogP ≤ 5	47.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?

The IUPAC name of [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (CID 101492305) is [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

What is the SMILES notation for [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?

The canonical SMILES for [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is CCCCCCCCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCCCCCCCC)c1c(cc2c(c1OC(=O)c1ccnc(-c6cc(C(=O)Oc7c8c9cc%10c7C(CCCCCCCCCCC)c7cc%11c(cc7OCO%10)OCOc7cc%10c(cc7C%11CCCCCCCCCCC)C(CCCCCCCCCCC)c7cc(c(cc7OCO%10)OCO9)C8CCCCCCCCCCC)ccn6)c1)C(CCCCCCCCCCC)c1cc(c(cc1OCO2)OCO4)C3CCCCCCCCCCC)OCO5.

What is the InChIKey of [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?

The InChIKey is WAUJYQXLJBPWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C164H228N2O20/c1-9-17-25-33-41-49-57-65-73-81-119-127-95-128-120(82-74-66-58-50-42-34-26-18-10-2)132-98-136-124(86-78-70-62-54-46-38-30-22-14-6)158-154-107-153-157(123(85-77-69-61-53-45-37-29-21-13-5)135-97-131(119)145(103-149(135)177-113-181-153)173-109-169-141(127)101-142(128)170-110-174-146(132)104-150(136)178-114-182-154)161(158)185-163(167)117-89-91-165-139(93-117)140-94-118(90-92-166-140)164(168)186-162-159-125(87-79-71-63-55-47-39-31-23-15-7)137-99-133-121(83-75-67-59-51-43-35-27-19-11-3)129-96-130-122(84-76-68-60-52-44-36-28-20-12-4)134-100-138-126(88-80-72-64-56-48-40-32-24-16-8)160(162)156-108-155(159)183-115-179-151(137)105-147(133)175-111-171-143(129)102-144(130)172-112-176-148(134)106-152(138)180-116-184-156/h89-108,119-126H,9-88,109-116H2,1-8H3.

What are the key properties of [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?

[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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 2547.62 g/mol, XLogP of 47.46, 85 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [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-27-yl] 2-[4-[[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-27-yl]oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 101492305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).