1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)

C38H56F6N2O4 — CID 10032790

IUPAC1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C34H56N2.2C2HF3O2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1;2*3-2(4,5)1(6)7/h21-22,25-26,29-32H,1-20,23-24,27-28H2;2*(H,6,7)/q+2;;/p-2
InChIKeyLWYPJNVNGDVPLJ-UHFFFAOYSA-L
MW718.86 g/mol
LogP7.46
Rot. Bonds

About 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)

1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate) (PubChem CID 10032790) has the molecular formula C38H56F6N2O4 and a molecular weight of 718.86 g/mol. Its IUPAC name is 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)
PubChem CID10032790
Molecular FormulaC38H56F6N2O4
Molecular Weight718.86 g/mol
Exact Mass718.41
IUPAC Name1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C34H56N2.2C2HF3O2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1;2*3-2(4,5)1(6)7/h21-22,25-26,29-32H,1-20,23-24,27-28H2;2*(H,6,7)/q+2;;/p-2
InChIKeyLWYPJNVNGDVPLJ-UHFFFAOYSA-L
XLogP7.46
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate) (CID 10032790) is 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2.
What is the InChIKey of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is LWYPJNVNGDVPLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H56N2.2C2HF3O2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1;2*3-2(4,5)1(6)7/h21-22,25-26,29-32H,1-20,23-24,27-28H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate)?
1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 718.86 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,18-diazoniatricyclo[29.3.1.114,18]hexatriaconta-1(34),14(36),15,17,31(35),32-hexaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10032790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).