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

C44H46F12N4O4 — CID 153419095

IUPAC8,19',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
SMILESNc1cc2c(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
InChIInChI=1S/C44H46F12N4O4/c45-41(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/h15-22H,1-14,23,57-60H2
InChIKeyFUJKNPBGYOCTTB-UHFFFAOYSA-N
MW922.85 g/mol
LogP11.29
Rot. Bonds16

About 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

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 (PubChem CID 153419095) has the molecular formula C44H46F12N4O4 and a molecular weight of 922.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,19',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
PubChem CID153419095
Molecular FormulaC44H46F12N4O4
Molecular Weight922.85 g/mol
Exact Mass922.33
IUPAC Name8,19',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
SMILESNc1cc2c(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
InChIInChI=1S/C44H46F12N4O4/c45-41(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/h15-22H,1-14,23,57-60H2
InChIKeyFUJKNPBGYOCTTB-UHFFFAOYSA-N
XLogP11.29
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.85
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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 (CID 153419095) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is FUJKNPBGYOCTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F12N4O4/c45-41(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/h15-22H,1-14,23,57-60H2.
What are the key properties of 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?
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 has a molecular weight of 922.85 g/mol, XLogP of 11.29, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).