1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene

C30H54N2 — CID 11247733

IUPAC1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene
SMILESC1=C2CCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3
InChIInChI=1S/C30H54N2/c1-2-5-9-13-19-29-21-17-26-32(27-29)24-16-12-8-4-6-10-14-20-30-22-18-25-31(28-30)23-15-11-7-3-1/h21-22H,1-20,23-28H2
InChIKeyCJBOXIFUJWWCHI-UHFFFAOYSA-N
MW442.78 g/mol
LogP8.29
Rot. Bonds

About 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene

1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene (PubChem CID 11247733) has the molecular formula C30H54N2 and a molecular weight of 442.78 g/mol. Its IUPAC name is 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene.

Molecular Properties

Compound Name1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene
PubChem CID11247733
Molecular FormulaC30H54N2
Molecular Weight442.78 g/mol
Exact Mass442.43
IUPAC Name1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene
SMILESC1=C2CCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3
InChIInChI=1S/C30H54N2/c1-2-5-9-13-19-29-21-17-26-32(27-29)24-16-12-8-4-6-10-14-20-30-22-18-25-31(28-30)23-15-11-7-3-1/h21-22H,1-20,23-28H2
InChIKeyCJBOXIFUJWWCHI-UHFFFAOYSA-N
XLogP8.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene?
The IUPAC name of 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene (CID 11247733) is 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene.
What is the SMILES notation for 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene?
The canonical SMILES for 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene is C1=C2CCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3.
What is the InChIKey of 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene?
The InChIKey is CJBOXIFUJWWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2/c1-2-5-9-13-19-29-21-17-26-32(27-29)24-16-12-8-4-6-10-14-20-30-22-18-25-31(28-30)23-15-11-7-3-1/h21-22H,1-20,23-28H2.
What are the key properties of 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene?
1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene has a molecular weight of 442.78 g/mol, XLogP of 8.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-diazatricyclo[25.3.1.111,15]dotriaconta-11,27-diene is sourced from PubChem (CID 11247733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).