5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene

C28H36N8 — CID 134238353

IUPAC5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
SMILESc1cc2cc(c1)Nc1nccc(n1)-c1ccc(nc1)N1CCCC1CCNCCN1CCN(CC1)C2
InChIInChI=1S/C28H36N8/c1-3-22-19-24(4-1)32-28-30-11-9-26(33-28)23-6-7-27(31-20-23)36-13-2-5-25(36)8-10-29-12-14-34-15-17-35(21-22)18-16-34/h1,3-4,6-7,9,11,19-20,25,29H,2,5,8,10,12-18,21H2,(H,30,32,33)
InChIKeyWUIFDZSNMCTVQY-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.36
Rot. Bonds

About 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene

5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene (PubChem CID 134238353) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene.

Molecular Properties

Compound Name5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
PubChem CID134238353
Molecular FormulaC28H36N8
Molecular Weight484.65 g/mol
Exact Mass484.31
IUPAC Name5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
SMILESc1cc2cc(c1)Nc1nccc(n1)-c1ccc(nc1)N1CCCC1CCNCCN1CCN(CC1)C2
InChIInChI=1S/C28H36N8/c1-3-22-19-24(4-1)32-28-30-11-9-26(33-28)23-6-7-27(31-20-23)36-13-2-5-25(36)8-10-29-12-14-34-15-17-35(21-22)18-16-34/h1,3-4,6-7,9,11,19-20,25,29H,2,5,8,10,12-18,21H2,(H,30,32,33)
InChIKeyWUIFDZSNMCTVQY-UHFFFAOYSA-N
XLogP3.36
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene?
The IUPAC name of 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene (CID 134238353) is 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene.
What is the SMILES notation for 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene?
The canonical SMILES for 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene is c1cc2cc(c1)Nc1nccc(n1)-c1ccc(nc1)N1CCCC1CCNCCN1CCN(CC1)C2.
What is the InChIKey of 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene?
The InChIKey is WUIFDZSNMCTVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c1-3-22-19-24(4-1)32-28-30-11-9-26(33-28)23-6-7-27(31-20-23)36-13-2-5-25(36)8-10-29-12-14-34-15-17-35(21-22)18-16-34/h1,3-4,6-7,9,11,19-20,25,29H,2,5,8,10,12-18,21H2,(H,30,32,33).
What are the key properties of 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene?
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene has a molecular weight of 484.65 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene is sourced from PubChem (CID 134238353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).