12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate

C25H38F12N2O2P2 — CID 51353839

IUPAC12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate
SMILESCc1ccc2c(c1)C[NH2+]CCCC[NH2+]Cc1cc(C)ccc1OCCCCCO2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H36N2O2.2F6P/c1-20-8-10-24-22(16-20)18-26-12-4-5-13-27-19-23-17-21(2)9-11-25(23)29-15-7-3-6-14-28-24;2*1-7(2,3,4,5)6/h8-11,16-17,26-27H,3-7,12-15,18-19H2,1-2H3;;/q;2*-1/p+2
InChIKeyUWYKQXZFWZUZEU-UHFFFAOYSA-P
MW688.52 g/mol
LogP9.62
Rot. Bonds

About 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate

12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate (PubChem CID 51353839) has the molecular formula C25H38F12N2O2P2 and a molecular weight of 688.52 g/mol. Its IUPAC name is 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate.

Molecular Properties

Compound Name12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate
PubChem CID51353839
Molecular FormulaC25H38F12N2O2P2
Molecular Weight688.52 g/mol
Exact Mass688.22
IUPAC Name12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate
SMILESCc1ccc2c(c1)C[NH2+]CCCC[NH2+]Cc1cc(C)ccc1OCCCCCO2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H36N2O2.2F6P/c1-20-8-10-24-22(16-20)18-26-12-4-5-13-27-19-23-17-21(2)9-11-25(23)29-15-7-3-6-14-28-24;2*1-7(2,3,4,5)6/h8-11,16-17,26-27H,3-7,12-15,18-19H2,1-2H3;;/q;2*-1/p+2
InChIKeyUWYKQXZFWZUZEU-UHFFFAOYSA-P
XLogP9.62
TPSA51.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.52
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate?
The IUPAC name of 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate (CID 51353839) is 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate.
What is the SMILES notation for 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate?
The canonical SMILES for 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate is Cc1ccc2c(c1)C[NH2+]CCCC[NH2+]Cc1cc(C)ccc1OCCCCCO2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate?
The InChIKey is UWYKQXZFWZUZEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H36N2O2.2F6P/c1-20-8-10-24-22(16-20)18-26-12-4-5-13-27-19-23-17-21(2)9-11-25(23)29-15-7-3-6-14-28-24;2*1-7(2,3,4,5)6/h8-11,16-17,26-27H,3-7,12-15,18-19H2,1-2H3;;/q;2*-1/p+2.
What are the key properties of 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate?
12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate has a molecular weight of 688.52 g/mol, XLogP of 9.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-dimethyl-2,8-dioxa-16,21-diazoniatricyclo[21.4.0.09,14]heptacosa-1(23),9(14),10,12,24,26-hexaene dihexafluorophosphate is sourced from PubChem (CID 51353839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).