methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]

C89H89F24N9O16 — CID 158106573

IUPACmethanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]
SMILESCN.Nc1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc(N)cc(c1OCCCC(F)(F)F)C1(Cc3cc(N)cc1c3OCCCC(F)(F)F)c1cc(N)cc(c1OCCCC(F)(F)F)C2.O=[N+]([O-])c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C1(Cc3cc([N+](=O)[O-])cc1c3OCCCC(F)(F)F)c1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C2
InChIInChI=1S/C44H38F12N4O12.C44H46F12N4O4.CH5N/c45-41(46,47)5-1-9-69-36-24-13-26-17-30(58(63)64)20-33(37(26)70-10-2-6-42(48,49)50)40(23-28-19-32(60(67)68)22-35(40)39(28)72-12-4-8-44(54,55)56)34-21-31(59(65)66)18-27(14-25(36)16-29(15-24)57(61)62)38(34)71-11-3-7-43(51,52)53;45-41(46,47)5-1-9-61-36-24-13-26-17-30(58)20-33(37(26)62-10-2-6-42(48,49)50)40(23-28-19-32(60)22-35(40)39(28)64-12-4-8-44(54,55)56)34-21-31(59)18-27(14-25(36)16-29(57)15-24)38(34)63-11-3-7-43(51,52)53;1-2/h15-22H,1-14,23H2;15-22H,1-14,23,57-60H2;2H2,1H3
InChIKeyFPXJELPZOFBMTI-UHFFFAOYSA-N
MW1996.69 g/mol
LogP23.45
Rot. Bonds36

About methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]

methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] (PubChem CID 158106573) has the molecular formula C89H89F24N9O16 and a molecular weight of 1996.69 g/mol. Its IUPAC name is methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene].

Molecular Properties

Compound Namemethanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]
PubChem CID158106573
Molecular FormulaC89H89F24N9O16
Molecular Weight1996.69 g/mol
Exact Mass1995.60
IUPAC Namemethanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]
SMILESCN.Nc1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc(N)cc(c1OCCCC(F)(F)F)C1(Cc3cc(N)cc1c3OCCCC(F)(F)F)c1cc(N)cc(c1OCCCC(F)(F)F)C2.O=[N+]([O-])c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C1(Cc3cc([N+](=O)[O-])cc1c3OCCCC(F)(F)F)c1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C2
InChIInChI=1S/C44H38F12N4O12.C44H46F12N4O4.CH5N/c45-41(46,47)5-1-9-69-36-24-13-26-17-30(58(63)64)20-33(37(26)70-10-2-6-42(48,49)50)40(23-28-19-32(60(67)68)22-35(40)39(28)72-12-4-8-44(54,55)56)34-21-31(59(65)66)18-27(14-25(36)16-29(15-24)57(61)62)38(34)71-11-3-7-43(51,52)53;45-41(46,47)5-1-9-61-36-24-13-26-17-30(58)20-33(37(26)62-10-2-6-42(48,49)50)40(23-28-19-32(60)22-35(40)39(28)64-12-4-8-44(54,55)56)34-21-31(59)18-27(14-25(36)16-29(57)15-24)38(34)63-11-3-7-43(51,52)53;1-2/h15-22H,1-14,23H2;15-22H,1-14,23,57-60H2;2H2,1H3
InChIKeyFPXJELPZOFBMTI-UHFFFAOYSA-N
XLogP23.45
TPSA376.50 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.69
LogP ≤ 523.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]?
The IUPAC name of methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] (CID 158106573) is methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene].
What is the SMILES notation for methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]?
The canonical SMILES for methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] is CN.Nc1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc(N)cc(c1OCCCC(F)(F)F)C1(Cc3cc(N)cc1c3OCCCC(F)(F)F)c1cc(N)cc(c1OCCCC(F)(F)F)C2.O=[N+]([O-])c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C1(Cc3cc([N+](=O)[O-])cc1c3OCCCC(F)(F)F)c1cc([N+](=O)[O-])cc(c1OCCCC(F)(F)F)C2.
What is the InChIKey of methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]?
The InChIKey is FPXJELPZOFBMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F12N4O12.C44H46F12N4O4.CH5N/c45-41(46,47)5-1-9-69-36-24-13-26-17-30(58(63)64)20-33(37(26)70-10-2-6-42(48,49)50)40(23-28-19-32(60(67)68)22-35(40)39(28)72-12-4-8-44(54,55)56)34-21-31(59(65)66)18-27(14-25(36)16-29(15-24)57(61)62)38(34)71-11-3-7-43(51,52)53;45-41(46,47)5-1-9-61-36-24-13-26-17-30(58)20-33(37(26)62-10-2-6-42(48,49)50)40(23-28-19-32(60)22-35(40)39(28)64-12-4-8-44(54,55)56)34-21-31(59)18-27(14-25(36)16-29(57)15-24)38(34)63-11-3-7-43(51,52)53;1-2/h15-22H,1-14,23H2;15-22H,1-14,23,57-60H2;2H2,1H3.
What are the key properties of methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]?
methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] has a molecular weight of 1996.69 g/mol, XLogP of 23.45, 36 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene] is sourced from PubChem (CID 158106573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).