2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene

C69H117N3O6 — CID 11228758

IUPAC2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene
SMILESc1cc2nc(c1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCO2
InChIInChI=1S/C69H117N3O6/c1-2-8-14-20-26-32-38-44-59-74-65-53-50-55-67(71-65)76-61-46-40-34-28-22-16-10-5-6-12-18-24-30-36-42-48-63-78-69-57-51-56-68(72-69)77-62-47-41-35-29-23-17-11-4-3-9-15-21-27-33-39-45-60-75-66-54-49-52-64(70-66)73-58-43-37-31-25-19-13-7-1/h49-57H,1-48,58-63H2
InChIKeyCIPMNPDHTUEEIE-UHFFFAOYSA-N
MW1084.71 g/mol
LogP21.28
Rot. Bonds

About 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene

2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene (PubChem CID 11228758) has the molecular formula C69H117N3O6 and a molecular weight of 1084.71 g/mol. Its IUPAC name is 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene.

Molecular Properties

Compound Name2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene
PubChem CID11228758
Molecular FormulaC69H117N3O6
Molecular Weight1084.71 g/mol
Exact Mass1083.89
IUPAC Name2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene
SMILESc1cc2nc(c1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCO2
InChIInChI=1S/C69H117N3O6/c1-2-8-14-20-26-32-38-44-59-74-65-53-50-55-67(71-65)76-61-46-40-34-28-22-16-10-5-6-12-18-24-30-36-42-48-63-78-69-57-51-56-68(72-69)77-62-47-41-35-29-23-17-11-4-3-9-15-21-27-33-39-45-60-75-66-54-49-52-64(70-66)73-58-43-37-31-25-19-13-7-1/h49-57H,1-48,58-63H2
InChIKeyCIPMNPDHTUEEIE-UHFFFAOYSA-N
XLogP21.28
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.71
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene?
The IUPAC name of 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene (CID 11228758) is 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene.
What is the SMILES notation for 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene?
The canonical SMILES for 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene is c1cc2nc(c1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCOc1cccc(n1)OCCCCCCCCCCCCCCCCCCO2.
What is the InChIKey of 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene?
The InChIKey is CIPMNPDHTUEEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H117N3O6/c1-2-8-14-20-26-32-38-44-59-74-65-53-50-55-67(71-65)76-61-46-40-34-28-22-16-10-5-6-12-18-24-30-36-42-48-63-78-69-57-51-56-68(72-69)77-62-47-41-35-29-23-17-11-4-3-9-15-21-27-33-39-45-60-75-66-54-49-52-64(70-66)73-58-43-37-31-25-19-13-7-1/h49-57H,1-48,58-63H2.
What are the key properties of 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene?
2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene has a molecular weight of 1084.71 g/mol, XLogP of 21.28, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,21,27,46,52,71-hexaoxa-76,77,78-triazatetracyclo[70.3.1.122,26.147,51]octaheptaconta-1(76),22(78),23,25,47,49,51(77),72,74-nonaene is sourced from PubChem (CID 11228758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).