2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene

C26H44N8 — CID 101443368

IUPAC2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
SMILESc1cc2cc(c1)NCCNCCCNCCNc1cccc(c1)NCCNCCCNCCN2
InChIInChI=1S/C26H44N8/c1-5-23-21-24(6-1)32-18-14-28-10-4-12-30-16-20-34-26-8-2-7-25(22-26)33-19-15-29-11-3-9-27-13-17-31-23/h1-2,5-8,21-22,27-34H,3-4,9-20H2
InChIKeyORKSCYYKMRSGPL-UHFFFAOYSA-N
MW468.69 g/mol
LogP2.19
Rot. Bonds

About 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene

2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene (PubChem CID 101443368) has the molecular formula C26H44N8 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene.

Molecular Properties

Compound Name2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
PubChem CID101443368
Molecular FormulaC26H44N8
Molecular Weight468.69 g/mol
Exact Mass468.37
IUPAC Name2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
SMILESc1cc2cc(c1)NCCNCCCNCCNc1cccc(c1)NCCNCCCNCCN2
InChIInChI=1S/C26H44N8/c1-5-23-21-24(6-1)32-18-14-28-10-4-12-30-16-20-34-26-8-2-7-25(22-26)33-19-15-29-11-3-9-27-13-17-31-23/h1-2,5-8,21-22,27-34H,3-4,9-20H2
InChIKeyORKSCYYKMRSGPL-UHFFFAOYSA-N
XLogP2.19
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 52.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene?
The IUPAC name of 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene (CID 101443368) is 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene.
What is the SMILES notation for 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene?
The canonical SMILES for 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene is c1cc2cc(c1)NCCNCCCNCCNc1cccc(c1)NCCNCCCNCCN2.
What is the InChIKey of 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene?
The InChIKey is ORKSCYYKMRSGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N8/c1-5-23-21-24(6-1)32-18-14-28-10-4-12-30-16-20-34-26-8-2-7-25(22-26)33-19-15-29-11-3-9-27-13-17-31-23/h1-2,5-8,21-22,27-34H,3-4,9-20H2.
What are the key properties of 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene?
2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene has a molecular weight of 468.69 g/mol, XLogP of 2.19, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene is sourced from PubChem (CID 101443368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).