5,6,7,8-tetrafluoro-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

C32H52F4N8 — CID 54143406

IUPAC5,6,7,8-tetrafluoro-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
SMILESFC1C(F)C(F)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H52F4N8/c33-21-19-20(22(34)24(36)23(21)35)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h13-32,37-44H,1-12H2
InChIKeyJVJSTGUECPHFES-UHFFFAOYSA-N
MW624.82 g/mol
LogP2.40
Rot. Bonds

About 5,6,7,8-tetrafluoro-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-tetrafluoro-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 54143406) has the molecular formula C32H52F4N8 and a molecular weight of 624.82 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-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-tetrafluoro-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 CID54143406
Molecular FormulaC32H52F4N8
Molecular Weight624.82 g/mol
Exact Mass624.43
IUPAC Name5,6,7,8-tetrafluoro-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
SMILESFC1C(F)C(F)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C32H52F4N8/c33-21-19-20(22(34)24(36)23(21)35)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h13-32,37-44H,1-12H2
InChIKeyJVJSTGUECPHFES-UHFFFAOYSA-N
XLogP2.40
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 52.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5,6,7,8-tetrafluoro-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-tetrafluoro-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-tetrafluoro-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 54143406) is 5,6,7,8-tetrafluoro-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-tetrafluoro-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-tetrafluoro-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 FC1C(F)C(F)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1F)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5,6,7,8-tetrafluoro-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 JVJSTGUECPHFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F4N8/c33-21-19-20(22(34)24(36)23(21)35)32-43-30-18-12-6-4-10-16(18)28(41-30)39-26-14-8-2-1-7-13(14)25(37-26)38-27-15-9-3-5-11-17(15)29(40-27)42-31(19)44-32/h13-32,37-44H,1-12H2.
What are the key properties of 5,6,7,8-tetrafluoro-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-tetrafluoro-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 624.82 g/mol, XLogP of 2.40, 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-tetrafluoro-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 54143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).