6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine

C40H58F15N9 — CID 57104119

IUPAC6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine
SMILESCCCCCCCCNC1C(F)C(F)C(F)C2C3NC4NC(NC5C6C(F)C(F)C(F)C(F)C6C(NC6NC(NC(N3)C12)C1C(F)C(F)C(F)C(F)C61)N5F)C1C(F)C(F)C(F)CC41
InChIInChI=1S/C40H58F15N9/c1-2-3-4-5-6-7-8-56-32-18-15(23(46)30(53)31(32)54)36-58-33-10-9-11(41)19(42)20(43)12(10)34(57-33)62-39-16-17(25(48)29(52)28(51)24(16)47)40(64(39)55)63-37-14-13(35(59-37)60-38(18)61-36)21(44)26(49)27(50)22(14)45/h10-40,56-63H,2-9H2,1H3
InChIKeyGAJUIUXYZXGTAK-UHFFFAOYSA-N
MW949.94 g/mol
LogP4.40
Rot. Bonds8

About 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine

6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine (PubChem CID 57104119) has the molecular formula C40H58F15N9 and a molecular weight of 949.94 g/mol. Its IUPAC name is 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine.

Molecular Properties

Compound Name6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine
PubChem CID57104119
Molecular FormulaC40H58F15N9
Molecular Weight949.94 g/mol
Exact Mass949.46
IUPAC Name6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine
SMILESCCCCCCCCNC1C(F)C(F)C(F)C2C3NC4NC(NC5C6C(F)C(F)C(F)C(F)C6C(NC6NC(NC(N3)C12)C1C(F)C(F)C(F)C(F)C61)N5F)C1C(F)C(F)C(F)CC41
InChIInChI=1S/C40H58F15N9/c1-2-3-4-5-6-7-8-56-32-18-15(23(46)30(53)31(32)54)36-58-33-10-9-11(41)19(42)20(43)12(10)34(57-33)62-39-16-17(25(48)29(52)28(51)24(16)47)40(64(39)55)63-37-14-13(35(59-37)60-38(18)61-36)21(44)26(49)27(50)22(14)45/h10-40,56-63H,2-9H2,1H3
InChIKeyGAJUIUXYZXGTAK-UHFFFAOYSA-N
XLogP4.40
TPSA99.48 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.94
LogP ≤ 54.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine?
The IUPAC name of 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine (CID 57104119) is 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine.
What is the SMILES notation for 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine?
The canonical SMILES for 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine is CCCCCCCCNC1C(F)C(F)C(F)C2C3NC4NC(NC5C6C(F)C(F)C(F)C(F)C6C(NC6NC(NC(N3)C12)C1C(F)C(F)C(F)C(F)C61)N5F)C1C(F)C(F)C(F)CC41.
What is the InChIKey of 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine?
The InChIKey is GAJUIUXYZXGTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58F15N9/c1-2-3-4-5-6-7-8-56-32-18-15(23(46)30(53)31(32)54)36-58-33-10-9-11(41)19(42)20(43)12(10)34(57-33)62-39-16-17(25(48)29(52)28(51)24(16)47)40(64(39)55)63-37-14-13(35(59-37)60-38(18)61-36)21(44)26(49)27(50)22(14)45/h10-40,56-63H,2-9H2,1H3.
What are the key properties of 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine?
6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine has a molecular weight of 949.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,15,16,17,23,24,25,26,32,33,34,35,38-pentadecafluoro-N-octyl-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]tetracontan-5-amine is sourced from PubChem (CID 57104119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).