5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C116H110N4O12 — CID 132605254

About 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 132605254) has the molecular formula C116H110N4O12 and a molecular weight of 1752.17 g/mol. Its IUPAC name is 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 132605254
• Molecular Formula: C116H110N4O12
• Molecular Weight: 1752.17 g/mol
• Exact Mass: 1750.81
• IUPAC Name: 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CCCCCCCCOc1cc2c(cc1-c1cc(-c3cc(-c4cc5c(cc4OCCCCCCCC)N4c6ccccc6Oc6cccc(c64)O5)cc(-c4cc5c(cc4OCCCCCCCC)N4c6ccccc6Oc6cccc(c64)O5)c3)cc(-c3cc4c(cc3OCCCCCCCC)N3c5ccccc5Oc5cccc(c53)O4)c1)Oc1cccc3c1N2c1ccccc1O3
• InChI: InChI=1S/C116H110N4O12/c1-5-9-13-17-21-33-57-121-105-71-89-109(129-101-53-37-49-97-113(101)117(89)85-41-25-29-45-93(85)125-97)67-81(105)77-61-75(62-78(65-77)82-68-110-90(72-106(82)122-58-34-22-18-14-10-6-2)118-86-42-26-30-46-94(86)126-98-50-38-54-102(130-110)114(98)118)76-63-79(83-69-111-91(73-107(83)123-59-35-23-19-15-11-7-3)119-87-43-27-31-47-95(87)127-99-51-39-55-103(131-111)115(99)119)66-80(64-76)84-70-112-92(74-108(84)124-60-36-24-20-16-12-8-4)120-88-44-28-32-48-96(88)128-100-52-40-56-104(132-112)116(100)120/h25-32,37-56,61-74H,5-24,33-36,57-60H2,1-4H3
• InChIKey: QFHVDRHFLBGYMO-UHFFFAOYSA-N
• XLogP: 35.70
• TPSA: 123.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.17
LogP ≤ 5	35.70
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 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 132605254) is 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CCCCCCCCOc1cc2c(cc1-c1cc(-c3cc(-c4cc5c(cc4OCCCCCCCC)N4c6ccccc6Oc6cccc(c64)O5)cc(-c4cc5c(cc4OCCCCCCCC)N4c6ccccc6Oc6cccc(c64)O5)c3)cc(-c3cc4c(cc3OCCCCCCCC)N3c5ccccc5Oc5cccc(c53)O4)c1)Oc1cccc3c1N2c1ccccc1O3.

What is the InChIKey of 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is QFHVDRHFLBGYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H110N4O12/c1-5-9-13-17-21-33-57-121-105-71-89-109(129-101-53-37-49-97-113(101)117(89)85-41-25-29-45-93(85)125-97)67-81(105)77-61-75(62-78(65-77)82-68-110-90(72-106(82)122-58-34-22-18-14-10-6-2)118-86-42-26-30-46-94(86)126-98-50-38-54-102(130-110)114(98)118)76-63-79(83-69-111-91(73-107(83)123-59-35-23-19-15-11-7-3)119-87-43-27-31-47-95(87)127-99-51-39-55-103(131-111)115(99)119)66-80(64-76)84-70-112-92(74-108(84)124-60-36-24-20-16-12-8-4)120-88-44-28-32-48-96(88)128-100-52-40-56-104(132-112)116(100)120/h25-32,37-56,61-74H,5-24,33-36,57-60H2,1-4H3.

What are the key properties of 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1752.17 g/mol, XLogP of 35.70, 37 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,5-bis(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-5-(4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-4-octoxy-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 132605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).