1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)

C39H58F6N2O4 — CID 10327609

IUPAC1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C35H58N2.2C2HF3O2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h22-23,26-27,30-33H,1-21,24-25,28-29H2;2*(H,6,7)/q+2;;/p-2
InChIKeyMLIGLTQMQAEUTH-UHFFFAOYSA-L
MW732.89 g/mol
LogP7.85
Rot. Bonds

About 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)

1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) (PubChem CID 10327609) has the molecular formula C39H58F6N2O4 and a molecular weight of 732.89 g/mol. Its IUPAC name is 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)
PubChem CID10327609
Molecular FormulaC39H58F6N2O4
Molecular Weight732.89 g/mol
Exact Mass732.43
IUPAC Name1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2
InChIInChI=1S/C35H58N2.2C2HF3O2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h22-23,26-27,30-33H,1-21,24-25,28-29H2;2*(H,6,7)/q+2;;/p-2
InChIKeyMLIGLTQMQAEUTH-UHFFFAOYSA-L
XLogP7.85
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.89
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) (CID 10327609) is 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2.
What is the InChIKey of 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is MLIGLTQMQAEUTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H58N2.2C2HF3O2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h22-23,26-27,30-33H,1-21,24-25,28-29H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate)?
1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 732.89 g/mol, XLogP of 7.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,18-diazoniatricyclo[30.3.1.114,18]heptatriaconta-1(35),14(37),15,17,32(36),33-hexaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10327609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).