(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene

C31H52N2 — CID 10389182

IUPAC(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene
SMILESC1=C2CCCCC/C=C\CCN3CCC=C(CCCCCCCC/C=C\CCN(CC1)C2)C3
InChIInChI=1S/C31H52N2/c1-2-4-8-12-16-24-32-26-19-23-31(29-32)21-15-11-7-5-9-13-17-25-33-27-18-22-30(28-33)20-14-10-6-3-1/h8-9,12-13,22-23H,1-7,10-11,14-21,24-29H2/b12-8-,13-9-
InChIKeyFOMNKSMMWYZEFH-JMVBYTIWSA-N
MW452.77 g/mol
LogP8.23
Rot. Bonds

About (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene

(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene (PubChem CID 10389182) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene.

Molecular Properties

Compound Name(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene
PubChem CID10389182
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Name(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene
SMILESC1=C2CCCCC/C=C\CCN3CCC=C(CCCCCCCC/C=C\CCN(CC1)C2)C3
InChIInChI=1S/C31H52N2/c1-2-4-8-12-16-24-32-26-19-23-31(29-32)21-15-11-7-5-9-13-17-25-33-27-18-22-30(28-33)20-14-10-6-3-1/h8-9,12-13,22-23H,1-7,10-11,14-21,24-29H2/b12-8-,13-9-
InChIKeyFOMNKSMMWYZEFH-JMVBYTIWSA-N
XLogP8.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 58.23
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 (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene?
The IUPAC name of (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene (CID 10389182) is (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene.
What is the SMILES notation for (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene?
The canonical SMILES for (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene is C1=C2CCCCC/C=C\CCN3CCC=C(CCCCCCCC/C=C\CCN(CC1)C2)C3.
What is the InChIKey of (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene?
The InChIKey is FOMNKSMMWYZEFH-JMVBYTIWSA-N. The full InChI is InChI=1S/C31H52N2/c1-2-4-8-12-16-24-32-26-19-23-31(29-32)21-15-11-7-5-9-13-17-25-33-27-18-22-30(28-33)20-14-10-6-3-1/h8-9,12-13,22-23H,1-7,10-11,14-21,24-29H2/b12-8-,13-9-.
What are the key properties of (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene?
(4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene has a molecular weight of 452.77 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,18E)-1,15-diazatricyclo[26.3.1.111,15]tritriaconta-4,11,18,28-tetraene is sourced from PubChem (CID 10389182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).