1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)

C42H64F6N2O4 — CID 10417751

IUPAC1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2
InChIInChI=1S/C38H64N2.2C2HF3O2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1;2*3-2(4,5)1(6)7/h25-26,29-30,33-36H,1-24,27-28,31-32H2;2*(H,6,7)/q+2;;/p-2
InChIKeyFCOKNQNHXUENBV-UHFFFAOYSA-L
MW774.97 g/mol
LogP9.02
Rot. Bonds

About 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)

1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate) (PubChem CID 10417751) has the molecular formula C42H64F6N2O4 and a molecular weight of 774.97 g/mol. Its IUPAC name is 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)
PubChem CID10417751
Molecular FormulaC42H64F6N2O4
Molecular Weight774.97 g/mol
Exact Mass774.48
IUPAC Name1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2
InChIInChI=1S/C38H64N2.2C2HF3O2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1;2*3-2(4,5)1(6)7/h25-26,29-30,33-36H,1-24,27-28,31-32H2;2*(H,6,7)/q+2;;/p-2
InChIKeyFCOKNQNHXUENBV-UHFFFAOYSA-L
XLogP9.02
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 59.02
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 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate) (CID 10417751) is 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2.
What is the InChIKey of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is FCOKNQNHXUENBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H64N2.2C2HF3O2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1;2*3-2(4,5)1(6)7/h25-26,29-30,33-36H,1-24,27-28,31-32H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate)?
1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 774.97 g/mol, XLogP of 9.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,20-diazoniatricyclo[33.3.1.116,20]tetraconta-1(38),16(40),17,19,35(39),36-hexaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10417751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).