1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene

C30H46N2 — CID 163129281

IUPAC1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene
SMILESC1=CN2CCCCCCC=CCCC3=CN(CC=C3)CCCCCCC=CCCC(=C1)C2
InChIInChI=1S/C30H46N2/c1-3-7-11-15-23-31-25-18-22-30(28-31)20-14-10-6-2-4-8-12-16-24-32-26-17-21-29(27-32)19-13-9-5-1/h5-6,9-10,17-18,21-22,25,27H,1-4,7-8,11-16,19-20,23-24,26,28H2
InChIKeyFMYRBTVACQMBDW-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.09
Rot. Bonds

About 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene

1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene (PubChem CID 163129281) has the molecular formula C30H46N2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene.

Molecular Properties

Compound Name1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene
PubChem CID163129281
Molecular FormulaC30H46N2
Molecular Weight434.71 g/mol
Exact Mass434.37
IUPAC Name1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene
SMILESC1=CN2CCCCCCC=CCCC3=CN(CC=C3)CCCCCCC=CCCC(=C1)C2
InChIInChI=1S/C30H46N2/c1-3-7-11-15-23-31-25-18-22-30(28-31)20-14-10-6-2-4-8-12-16-24-32-26-17-21-29(27-32)19-13-9-5-1/h5-6,9-10,17-18,21-22,25,27H,1-4,7-8,11-16,19-20,23-24,26,28H2
InChIKeyFMYRBTVACQMBDW-UHFFFAOYSA-N
XLogP8.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene?
The IUPAC name of 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene (CID 163129281) is 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene.
What is the SMILES notation for 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene?
The canonical SMILES for 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene is C1=CN2CCCCCCC=CCCC3=CN(CC=C3)CCCCCCC=CCCC(=C1)C2.
What is the InChIKey of 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene?
The InChIKey is FMYRBTVACQMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2/c1-3-7-11-15-23-31-25-18-22-30(28-31)20-14-10-6-2-4-8-12-16-24-32-26-17-21-29(27-32)19-13-9-5-1/h5-6,9-10,17-18,21-22,25,27H,1-4,7-8,11-16,19-20,23-24,26,28H2.
What are the key properties of 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene?
1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene has a molecular weight of 434.71 g/mol, XLogP of 8.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatricyclo[25.3.1.112,16]dotriaconta-8,12,14,23,27(31),28-hexaene is sourced from PubChem (CID 163129281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).