5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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

C32H40F16N8 — CID 54235973

IUPAC5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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
SMILESFC1CC2C3NC(NC4C5C(F)C(F)C(F)C(F)C5C(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)N4F)C2C(F)C1F
InChIInChI=1S/C32H40F16N8/c33-3-1-2-4(12(35)11(3)34)26-49-25(2)50-27-5-6(14(37)20(43)19(42)13(5)36)28(51-27)52-29-7-8(16(39)22(45)21(44)15(7)38)30(53-29)55-32-10-9(31(54-26)56(32)48)17(40)23(46)24(47)18(10)41/h2-32,49-55H,1H2
InChIKeyDCFPHOLTHLNXDZ-UHFFFAOYSA-N
MW840.70 g/mol
LogP2.42
Rot. Bonds

About 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 54235973) has the molecular formula C32H40F16N8 and a molecular weight of 840.70 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 CID54235973
Molecular FormulaC32H40F16N8
Molecular Weight840.70 g/mol
Exact Mass840.31
IUPAC Name5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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
SMILESFC1CC2C3NC(NC4C5C(F)C(F)C(F)C(F)C5C(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)N4F)C2C(F)C1F
InChIInChI=1S/C32H40F16N8/c33-3-1-2-4(12(35)11(3)34)26-49-25(2)50-27-5-6(14(37)20(43)19(42)13(5)36)28(51-27)52-29-7-8(16(39)22(45)21(44)15(7)38)30(53-29)55-32-10-9(31(54-26)56(32)48)17(40)23(46)24(47)18(10)41/h2-32,49-55H,1H2
InChIKeyDCFPHOLTHLNXDZ-UHFFFAOYSA-N
XLogP2.42
TPSA87.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.70
LogP ≤ 52.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 54235973) is 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 FC1CC2C3NC(NC4C5C(F)C(F)C(F)C(F)C5C(NC5NC(NC6NC(N3)C3C(F)C(F)C(F)C(F)C63)C3C(F)C(F)C(F)C(F)C53)N4F)C2C(F)C1F.
What is the InChIKey of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 DCFPHOLTHLNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F16N8/c33-3-1-2-4(12(35)11(3)34)26-49-25(2)50-27-5-6(14(37)20(43)19(42)13(5)36)28(51-27)52-29-7-8(16(39)22(45)21(44)15(7)38)30(53-29)55-32-10-9(31(54-26)56(32)48)17(40)23(46)24(47)18(10)41/h2-32,49-55H,1H2.
What are the key properties of 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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?
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 840.70 g/mol, XLogP of 2.42, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,38-hexadecafluoro-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 54235973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).