16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

C76H89NO13 — CID 102301488

About 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (PubChem CID 102301488) has the molecular formula C76H89NO13 and a molecular weight of 1224.54 g/mol. Its IUPAC name is 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

Molecular Properties

• Compound Name: 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
• PubChem CID: 102301488
• Molecular Formula: C76H89NO13
• Molecular Weight: 1224.54 g/mol
• Exact Mass: 1223.63
• IUPAC Name: 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
• SMILES: CC(C)Oc1c2cccc1Cc1cccc3c1OCCOCCOc1cc(Cc4c5ccccc5c(CN5CCOCCOCCOCCOCCOCC5)c5ccccc45)ccc1OCCOCCOc1c(cccc1Cc1cccc(c1OC(C)C)C3)C2
• InChI: InChI=1S/C76H89NO13/c1-54(2)89-75-61-17-11-19-63(75)51-59-15-10-16-60-52-64-20-12-18-62(76(64)90-55(3)4)50-58-14-9-13-57(49-61)73(58)87-45-41-83-39-43-85-71-26-25-56(48-72(71)86-44-40-84-42-46-88-74(59)60)47-69-65-21-5-7-23-67(65)70(68-24-8-6-22-66(68)69)53-77-27-29-78-31-33-80-35-37-82-38-36-81-34-32-79-30-28-77/h5-26,48,54-55H,27-47,49-53H2,1-4H3
• InChIKey: OBEOMMAIKAQIOU-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 123.23 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.54
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?

The IUPAC name of 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (CID 102301488) is 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

What is the SMILES notation for 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?

The canonical SMILES for 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is CC(C)Oc1c2cccc1Cc1cccc3c1OCCOCCOc1cc(Cc4c5ccccc5c(CN5CCOCCOCCOCCOCCOCC5)c5ccccc45)ccc1OCCOCCOc1c(cccc1Cc1cccc(c1OC(C)C)C3)C2.

What is the InChIKey of 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?

The InChIKey is OBEOMMAIKAQIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H89NO13/c1-54(2)89-75-61-17-11-19-63(75)51-59-15-10-16-60-52-64-20-12-18-62(76(64)90-55(3)4)50-58-14-9-13-57(49-61)73(58)87-45-41-83-39-43-85-71-26-25-56(48-72(71)86-44-40-84-42-46-88-74(59)60)47-69-65-21-5-7-23-67(65)70(68-24-8-6-22-66(68)69)53-77-27-29-78-31-33-80-35-37-82-38-36-81-34-32-79-30-28-77/h5-26,48,54-55H,27-47,49-53H2,1-4H3.

What are the key properties of 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?

16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane has a molecular weight of 1224.54 g/mol, XLogP of 13.00, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[10-[[47,48-di(propan-2-yloxy)-3,6,9,16,19,22-hexaoxaheptacyclo[22.15.7.130,34.141,45.02,36.010,15.023,28]octatetraconta-1(39),2(36),10(15),11,13,23(28),24,26,30(48),31,33,37,41,43,45(47)-pentadecaen-12-yl]methyl]anthracen-9-yl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is sourced from PubChem (CID 102301488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).