1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene

C54H66N8 — CID 155533610

IUPAC1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene
SMILESc1cc2cc(c1)-c1cccc(c1)CNCCN1CCNCc3cccc(c3)-c3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)-c2cccc(c2)CNCC1
InChIInChI=1S/C54H66N8/c1-7-43-31-49(13-1)50-14-2-8-44(32-50)38-56-20-28-62-29-23-59-41-47-11-5-17-53(35-47)51-15-3-9-45(33-51)39-57-21-26-61(25-19-55-37-43)27-22-58-40-46-10-4-16-52(34-46)54-18-6-12-48(36-54)42-60-24-30-62/h1-18,31-36,55-60H,19-30,37-42H2
InChIKeyKWFQWAMKUMRIDJ-UHFFFAOYSA-N
MW827.18 g/mol
LogP7.26
Rot. Bonds

About 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene

1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene (PubChem CID 155533610) has the molecular formula C54H66N8 and a molecular weight of 827.18 g/mol. Its IUPAC name is 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene.

Molecular Properties

Compound Name1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene
PubChem CID155533610
Molecular FormulaC54H66N8
Molecular Weight827.18 g/mol
Exact Mass826.54
IUPAC Name1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene
SMILESc1cc2cc(c1)-c1cccc(c1)CNCCN1CCNCc3cccc(c3)-c3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)-c2cccc(c2)CNCC1
InChIInChI=1S/C54H66N8/c1-7-43-31-49(13-1)50-14-2-8-44(32-50)38-56-20-28-62-29-23-59-41-47-11-5-17-53(35-47)51-15-3-9-45(33-51)39-57-21-26-61(25-19-55-37-43)27-22-58-40-46-10-4-16-52(34-46)54-18-6-12-48(36-54)42-60-24-30-62/h1-18,31-36,55-60H,19-30,37-42H2
InChIKeyKWFQWAMKUMRIDJ-UHFFFAOYSA-N
XLogP7.26
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.18
LogP ≤ 57.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene?
The IUPAC name of 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene (CID 155533610) is 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene.
What is the SMILES notation for 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene?
The canonical SMILES for 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene is c1cc2cc(c1)-c1cccc(c1)CNCCN1CCNCc3cccc(c3)-c3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)-c2cccc(c2)CNCC1.
What is the InChIKey of 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene?
The InChIKey is KWFQWAMKUMRIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N8/c1-7-43-31-49(13-1)50-14-2-8-44(32-50)38-56-20-28-62-29-23-59-41-47-11-5-17-53(35-47)51-15-3-9-45(33-51)39-57-21-26-61(25-19-55-37-43)27-22-58-40-46-10-4-16-52(34-46)54-18-6-12-48(36-54)42-60-24-30-62/h1-18,31-36,55-60H,19-30,37-42H2.
What are the key properties of 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene?
1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene has a molecular weight of 827.18 g/mol, XLogP of 7.26, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,17,20,23,36,41,54-octazaoctacyclo[18.18.18.16,10.111,15.125,29.130,34.143,47.148,52]dohexaconta-6(62),7,9,11,13,15(61),25(60),26,28,30,32,34(59),43(58),44,46,48,50,52(57)-octadecaene is sourced from PubChem (CID 155533610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).