(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)

C40H58F6N2O4 — CID 23327627

IUPAC(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)
SMILESC1=C/CCCCCC[n+]2cccc(c2)CCCCCCCCCCCC[n+]2cccc(c2)CCCCCC/1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H58N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h1-2,23-24,27-28,31-34H,3-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2/b2-1+;;
InChIKeyLUAUOMZCZVKFMM-SEPHDYHBSA-L
MW744.90 g/mol
LogP8.02
Rot. Bonds

About (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)

(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) (PubChem CID 23327627) has the molecular formula C40H58F6N2O4 and a molecular weight of 744.90 g/mol. Its IUPAC name is (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)
PubChem CID23327627
Molecular FormulaC40H58F6N2O4
Molecular Weight744.90 g/mol
Exact Mass744.43
IUPAC Name(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)
SMILESC1=C/CCCCCC[n+]2cccc(c2)CCCCCCCCCCCC[n+]2cccc(c2)CCCCCC/1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C36H58N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h1-2,23-24,27-28,31-34H,3-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2/b2-1+;;
InChIKeyLUAUOMZCZVKFMM-SEPHDYHBSA-L
XLogP8.02
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

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CID 13417290
3-Hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide
CID 16658996
1-Oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide
CID 16659045
2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane;2,2,2-trifluoroacetic acid
CID 54580486
1-Dodecyl-3-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
CID 118708455
1-Tetradecyl-3-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
CID 118708457
1-Undecyl-3-(1-undecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708466
1-Dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708468
1-Dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708470
1-Hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708474
1-Undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
CID 118708486

Frequently Asked Questions

What is the IUPAC name of (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) (CID 23327627) is (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) is C1=C/CCCCCC[n+]2cccc(c2)CCCCCCCCCCCC[n+]2cccc(c2)CCCCCC/1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is LUAUOMZCZVKFMM-SEPHDYHBSA-L. The full InChI is InChI=1S/C36H58N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h1-2,23-24,27-28,31-34H,3-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2/b2-1+;;.
What are the key properties of (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate)?
(25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 744.90 g/mol, XLogP of 8.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (25E)-1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,25,33(37),34-heptaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 23327627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).