5,14,23,35-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 57216916

IUPAC5,14,23,35-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
SMILESFC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(F)C61)C1CCCC(F)C51)C1C(F)CCCC41
InChIInChI=1S/C32H52F4N8/c33-17-9-1-5-13-21(17)29-38-25(13)37-26-14-6-2-11-19(35)23(14)31(39-26)44-32-24-16(8-4-12-20(24)36)28(43-32)42-30-22-15(27(40-29)41-30)7-3-10-18(22)34/h13-32,37-44H,1-12H2
InChIKeyGGZIZLHXOFWUIR-UHFFFAOYSA-N
MW624.82 g/mol
LogP2.40
Rot. Bonds

About 5,14,23,35-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

5,14,23,35-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 57216916) has the molecular formula C32H52F4N8 and a molecular weight of 624.82 g/mol. Its IUPAC name is 5,14,23,35-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 Name5,14,23,35-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 CID57216916
Molecular FormulaC32H52F4N8
Molecular Weight624.82 g/mol
Exact Mass624.43
IUPAC Name5,14,23,35-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
SMILESFC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(F)C61)C1CCCC(F)C51)C1C(F)CCCC41
InChIInChI=1S/C32H52F4N8/c33-17-9-1-5-13-21(17)29-38-25(13)37-26-14-6-2-11-19(35)23(14)31(39-26)44-32-24-16(8-4-12-20(24)36)28(43-32)42-30-22-15(27(40-29)41-30)7-3-10-18(22)34/h13-32,37-44H,1-12H2
InChIKeyGGZIZLHXOFWUIR-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 5,14,23,35-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 5,14,23,35-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 5,14,23,35-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 57216916) is 5,14,23,35-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 5,14,23,35-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 5,14,23,35-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 FC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCC(F)C61)C1CCCC(F)C51)C1C(F)CCCC41.
What is the InChIKey of 5,14,23,35-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 GGZIZLHXOFWUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F4N8/c33-17-9-1-5-13-21(17)29-38-25(13)37-26-14-6-2-11-19(35)23(14)31(39-26)44-32-24-16(8-4-12-20(24)36)28(43-32)42-30-22-15(27(40-29)41-30)7-3-10-18(22)34/h13-32,37-44H,1-12H2.
What are the key properties of 5,14,23,35-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?
5,14,23,35-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 5,14,23,35-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 57216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).