5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C52H92N12 — CID 54218452

IUPAC5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCN(C2C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C(N3CCCCC3)C(N3CCCCC3)C2N2CCCCC2)C2CCCCC72)C2CCCCC62)C2CCCCC52)CC1
InChIInChI=1S/C52H92N12/c1-11-25-61(26-12-1)41-39-40(42(62-27-13-2-14-28-62)44(64-31-17-4-18-32-64)43(41)63-29-15-3-16-30-63)52-59-50-38-24-10-8-22-36(38)48(57-50)55-46-34-20-6-5-19-33(34)45(53-46)54-47-35-21-7-9-23-37(35)49(56-47)58-51(39)60-52/h33-60H,1-32H2
InChIKeyABHYDULEQIIGSU-UHFFFAOYSA-N
MW885.39 g/mol
LogP4.46
Rot. Bonds4

About 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 54218452) has the molecular formula C52H92N12 and a molecular weight of 885.39 g/mol. Its IUPAC name is 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID54218452
Molecular FormulaC52H92N12
Molecular Weight885.39 g/mol
Exact Mass884.76
IUPAC Name5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCN(C2C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C(N3CCCCC3)C(N3CCCCC3)C2N2CCCCC2)C2CCCCC72)C2CCCCC62)C2CCCCC52)CC1
InChIInChI=1S/C52H92N12/c1-11-25-61(26-12-1)41-39-40(42(62-27-13-2-14-28-62)44(64-31-17-4-18-32-64)43(41)63-29-15-3-16-30-63)52-59-50-38-24-10-8-22-36(38)48(57-50)55-46-34-20-6-5-19-33(34)45(53-46)54-47-35-21-7-9-23-37(35)49(56-47)58-51(39)60-52/h33-60H,1-32H2
InChIKeyABHYDULEQIIGSU-UHFFFAOYSA-N
XLogP4.46
TPSA109.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.39
LogP ≤ 54.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 54218452) is 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CCN(C2C3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C(N3CCCCC3)C(N3CCCCC3)C2N2CCCCC2)C2CCCCC72)C2CCCCC62)C2CCCCC52)CC1.
What is the InChIKey of 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is ABHYDULEQIIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N12/c1-11-25-61(26-12-1)41-39-40(42(62-27-13-2-14-28-62)44(64-31-17-4-18-32-64)43(41)63-29-15-3-16-30-63)52-59-50-38-24-10-8-22-36(38)48(57-50)55-46-34-20-6-5-19-33(34)45(53-46)54-47-35-21-7-9-23-37(35)49(56-47)58-51(39)60-52/h33-60H,1-32H2.
What are the key properties of 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 885.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetra(piperidin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 54218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).