1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene

C31H56N2 — CID 11259619

IUPAC1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene
SMILESC1=C2CCCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3
InChIInChI=1S/C31H56N2/c1-2-6-10-14-20-30-22-18-27-33(28-30)25-17-13-9-5-3-7-11-15-21-31-23-19-26-32(29-31)24-16-12-8-4-1/h22-23H,1-21,24-29H2
InChIKeyRTTOVIDDIFVFGE-UHFFFAOYSA-N
MW456.80 g/mol
LogP8.68
Rot. Bonds

About 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene

1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene (PubChem CID 11259619) has the molecular formula C31H56N2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene.

Molecular Properties

Compound Name1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene
PubChem CID11259619
Molecular FormulaC31H56N2
Molecular Weight456.80 g/mol
Exact Mass456.44
IUPAC Name1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene
SMILESC1=C2CCCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3
InChIInChI=1S/C31H56N2/c1-2-6-10-14-20-30-22-18-27-33(28-30)25-17-13-9-5-3-7-11-15-21-31-23-19-26-32(29-31)24-16-12-8-4-1/h22-23H,1-21,24-29H2
InChIKeyRTTOVIDDIFVFGE-UHFFFAOYSA-N
XLogP8.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 58.68
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 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene?
The IUPAC name of 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene (CID 11259619) is 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene.
What is the SMILES notation for 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene?
The canonical SMILES for 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene is C1=C2CCCCCCCCCCN3CCC=C(CCCCCCCCCCCN(CC1)C2)C3.
What is the InChIKey of 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene?
The InChIKey is RTTOVIDDIFVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2/c1-2-6-10-14-20-30-22-18-27-33(28-30)25-17-13-9-5-3-7-11-15-21-31-23-19-26-32(29-31)24-16-12-8-4-1/h22-23H,1-21,24-29H2.
What are the key properties of 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene?
1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene has a molecular weight of 456.80 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatricyclo[26.3.1.112,16]tritriaconta-12,28-diene is sourced from PubChem (CID 11259619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).