5,6,7,8,14,15-hexafluoro-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

C32H50F6N8 — CID 173406773

IUPAC5,6,7,8,14,15-hexafluoro-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
SMILESFC1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1C(F)C(F)C(F)C(F)C61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H50F6N8/c33-16-10-9-15-17(20(16)34)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-18-19(32(45-30)46-31)22(36)24(38)23(37)21(18)35/h11-32,39-46H,1-10H2
InChIKeyDJVRVDXMJPFWLX-UHFFFAOYSA-N
MW660.80 g/mol
LogP2.29
Rot. Bonds

About 5,6,7,8,14,15-hexafluoro-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

5,6,7,8,14,15-hexafluoro-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 173406773) has the molecular formula C32H50F6N8 and a molecular weight of 660.80 g/mol. Its IUPAC name is 5,6,7,8,14,15-hexafluoro-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 Name5,6,7,8,14,15-hexafluoro-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 CID173406773
Molecular FormulaC32H50F6N8
Molecular Weight660.80 g/mol
Exact Mass660.41
IUPAC Name5,6,7,8,14,15-hexafluoro-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
SMILESFC1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1C(F)C(F)C(F)C(F)C61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H50F6N8/c33-16-10-9-15-17(20(16)34)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-18-19(32(45-30)46-31)22(36)24(38)23(37)21(18)35/h11-32,39-46H,1-10H2
InChIKeyDJVRVDXMJPFWLX-UHFFFAOYSA-N
XLogP2.29
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 52.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5,6,7,8,14,15-hexafluoro-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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Related Compounds

magnesium;5-fluoro-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;hydride
CID 175400216
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;yttrium
CID 173092154
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;ytterbium
CID 173214705
azane;copper;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 173030124
indigane;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;hexadecahydrofluoride
CID 173400471
magnesium;hydride;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 172995749
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;vanadium;zirconium
CID 174287181
alumane;copper;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 173156295
5-(chloromethyl)-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 173406818
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-diol;silane
CID 173152366
5-bromo-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;copper
CID 173315614
5-chloro-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;iron
CID 173007834

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15-hexafluoro-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 5,6,7,8,14,15-hexafluoro-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 173406773) is 5,6,7,8,14,15-hexafluoro-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 5,6,7,8,14,15-hexafluoro-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 5,6,7,8,14,15-hexafluoro-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 FC1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1C(F)C(F)C(F)C(F)C61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5,6,7,8,14,15-hexafluoro-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 DJVRVDXMJPFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50F6N8/c33-16-10-9-15-17(20(16)34)30-44-29(15)42-27-12-6-2-1-5-11(12)25(40-27)39-26-13-7-3-4-8-14(13)28(41-26)43-31-18-19(32(45-30)46-31)22(36)24(38)23(37)21(18)35/h11-32,39-46H,1-10H2.
What are the key properties of 5,6,7,8,14,15-hexafluoro-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?
5,6,7,8,14,15-hexafluoro-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 660.80 g/mol, XLogP of 2.29, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15-hexafluoro-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 173406773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).