5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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

C32H44F12N8 — CID 54428601

IUPAC5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)C3CCCCC43)C2C1F
InChIInChI=1S/C32H44F12N8/c33-13-7-9(15(35)21(41)19(13)39)29-48-27(7)46-25-5-3-1-2-4-6(5)26(45-25)47-28-8-10(16(36)22(42)20(40)14(8)34)30(49-28)51-32-12-11(31(50-29)52-32)17(37)23(43)24(44)18(12)38/h5-32,45-52H,1-4H2
InChIKeySJQGCHOULRHFJM-UHFFFAOYSA-N
MW768.74 g/mol
LogP1.98
Rot. Bonds

About 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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

5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 54428601) has the molecular formula C32H44F12N8 and a molecular weight of 768.74 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 Name5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 CID54428601
Molecular FormulaC32H44F12N8
Molecular Weight768.74 g/mol
Exact Mass768.35
IUPAC Name5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)C3CCCCC43)C2C1F
InChIInChI=1S/C32H44F12N8/c33-13-7-9(15(35)21(41)19(13)39)29-48-27(7)46-25-5-3-1-2-4-6(5)26(45-25)47-28-8-10(16(36)22(42)20(40)14(8)34)30(49-28)51-32-12-11(31(50-29)52-32)17(37)23(43)24(44)18(12)38/h5-32,45-52H,1-4H2
InChIKeySJQGCHOULRHFJM-UHFFFAOYSA-N
XLogP1.98
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.74
LogP ≤ 51.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 54428601) is 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)C3CCCCC43)C2C1F.
What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 SJQGCHOULRHFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F12N8/c33-13-7-9(15(35)21(41)19(13)39)29-48-27(7)46-25-5-3-1-2-4-6(5)26(45-25)47-28-8-10(16(36)22(42)20(40)14(8)34)30(49-28)51-32-12-11(31(50-29)52-32)17(37)23(43)24(44)18(12)38/h5-32,45-52H,1-4H2.
What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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?
5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 768.74 g/mol, XLogP of 1.98, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-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 54428601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).