1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne

C32H48N8 — CID 10506740

IUPAC1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne
SMILESC1#CCN2CCN(CC#CCN3CCN(CC#CCN4CCN(CC#CCN5CCN(C1)CC5)CC4)CC3)CC2
InChIInChI=1S/C32H48N8/c1-2-10-34-21-23-36(24-22-34)12-5-6-14-38-29-31-40(32-30-38)16-8-7-15-39-27-25-37(26-28-39)13-4-3-11-35-19-17-33(9-1)18-20-35/h9-32H2
InChIKeyFMGOZJKNZYXAPA-UHFFFAOYSA-N
MW544.79 g/mol
LogP-1.52
Rot. Bonds

About 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne

1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne (PubChem CID 10506740) has the molecular formula C32H48N8 and a molecular weight of 544.79 g/mol. Its IUPAC name is 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne.

Molecular Properties

Compound Name1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne
PubChem CID10506740
Molecular FormulaC32H48N8
Molecular Weight544.79 g/mol
Exact Mass544.40
IUPAC Name1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne
SMILESC1#CCN2CCN(CC#CCN3CCN(CC#CCN4CCN(CC#CCN5CCN(C1)CC5)CC4)CC3)CC2
InChIInChI=1S/C32H48N8/c1-2-10-34-21-23-36(24-22-34)12-5-6-14-38-29-31-40(32-30-38)16-8-7-15-39-27-25-37(26-28-39)13-4-3-11-35-19-17-33(9-1)18-20-35/h9-32H2
InChIKeyFMGOZJKNZYXAPA-UHFFFAOYSA-N
XLogP-1.52
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne?
The IUPAC name of 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne (CID 10506740) is 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne.
What is the SMILES notation for 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne?
The canonical SMILES for 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne is C1#CCN2CCN(CC#CCN3CCN(CC#CCN4CCN(CC#CCN5CCN(C1)CC5)CC4)CC3)CC2.
What is the InChIKey of 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne?
The InChIKey is FMGOZJKNZYXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8/c1-2-10-34-21-23-36(24-22-34)12-5-6-14-38-29-31-40(32-30-38)16-8-7-15-39-27-25-37(26-28-39)13-4-3-11-35-19-17-33(9-1)18-20-35/h9-32H2.
What are the key properties of 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne?
1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne has a molecular weight of 544.79 g/mol, XLogP of -1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,9,14,17,22,25,30-octazapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-3,11,19,27-tetrayne is sourced from PubChem (CID 10506740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).