5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene

C51H75N9 — CID 158578593

IUPAC5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene
SMILESc1c2cc3cc1CCCCNCc1cc4cc(c1)CNCCNCc1cc(cc(c1)CNCCNCc1cc(cc(c1)CNCCCC2)CCCCNC4)CNCCNC3
InChIInChI=1S/C51H75N9/c1-4-10-52-31-44-22-42-9-3-6-12-54-33-47-25-46-26-48(27-47)36-59-17-18-60-39-51-29-49(28-50(30-51)38-58-16-14-56-35-45(23-42)24-44)37-57-15-13-55-34-43-20-40(7-1)19-41(21-43)8-2-5-11-53-32-46/h19-30,52-60H,1-18,31-39H2
InChIKeyMQZMPRUKMKFOJJ-UHFFFAOYSA-N
MW814.22 g/mol
LogP5.60
Rot. Bonds

About 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene

5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene (PubChem CID 158578593) has the molecular formula C51H75N9 and a molecular weight of 814.22 g/mol. Its IUPAC name is 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene.

Molecular Properties

Compound Name5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene
PubChem CID158578593
Molecular FormulaC51H75N9
Molecular Weight814.22 g/mol
Exact Mass813.61
IUPAC Name5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene
SMILESc1c2cc3cc1CCCCNCc1cc4cc(c1)CNCCNCc1cc(cc(c1)CNCCNCc1cc(cc(c1)CNCCCC2)CCCCNC4)CNCCNC3
InChIInChI=1S/C51H75N9/c1-4-10-52-31-44-22-42-9-3-6-12-54-33-47-25-46-26-48(27-47)36-59-17-18-60-39-51-29-49(28-50(30-51)38-58-16-14-56-35-45(23-42)24-44)37-57-15-13-55-34-43-20-40(7-1)19-41(21-43)8-2-5-11-53-32-46/h19-30,52-60H,1-18,31-39H2
InChIKeyMQZMPRUKMKFOJJ-UHFFFAOYSA-N
XLogP5.60
TPSA108.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.22
LogP ≤ 55.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,10,13,17-pentazabicyclo[17.3.1]tricosa-1(23),19,21-triene
CID 165352114
tetracyclo[9.9.5.13,19.19,13]heptacosa-1(20),2,9,11,13(27),19(26)-hexaene
CID 134981771
tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene
CID 134982376
3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene
CID 10510676
3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
CID 10446177
tetracyclo[7.7.2.13,15.17,11]icosa-1(16),2,7,9,11(20),15(19)-hexaene
CID 10934287
10,21-dimethyltricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene
CID 11013504
piperazine;pyrrolidine
CID 22624324
19,24-dithiatetracyclo[13.7.3.13,21.113,17]heptacosa-1(22),2,13,15,17(27),21(26)-hexaene
CID 10810777
1,4,11,14-tetrazacycloicosane
CID 10989751
1,4,7-triazacycloundecane;trihydrochloride
CID 71676580
azepane;1,2,3,4-tetrahydroisoquinoline
CID 67675496

Frequently Asked Questions

What is the IUPAC name of 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene?
The IUPAC name of 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene (CID 158578593) is 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene.
What is the SMILES notation for 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene?
The canonical SMILES for 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene is c1c2cc3cc1CCCCNCc1cc4cc(c1)CNCCNCc1cc(cc(c1)CNCCNCc1cc(cc(c1)CNCCCC2)CCCCNC4)CNCCNC3.
What is the InChIKey of 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene?
The InChIKey is MQZMPRUKMKFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N9/c1-4-10-52-31-44-22-42-9-3-6-12-54-33-47-25-46-26-48(27-47)36-59-17-18-60-39-51-29-49(28-50(30-51)38-58-16-14-56-35-45(23-42)24-44)37-57-15-13-55-34-43-20-40(7-1)19-41(21-43)8-2-5-11-53-32-46/h19-30,52-60H,1-18,31-39H2.
What are the key properties of 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene?
5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene has a molecular weight of 814.22 g/mol, XLogP of 5.60, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene is sourced from PubChem (CID 158578593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).