7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate

C49H57F12N3O14P2 — CID 139090881

About 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate

7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate (PubChem CID 139090881) has the molecular formula C49H57F12N3O14P2 and a molecular weight of 1201.93 g/mol. Its IUPAC name is 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate.

Molecular Properties

• Compound Name: 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
• PubChem CID: 139090881
• Molecular Formula: C49H57F12N3O14P2
• Molecular Weight: 1201.93 g/mol
• Exact Mass: 1201.31
• IUPAC Name: 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2ccc3c(c2)OCCOCCOCCOCCOc2cc(ccc2OCCOCCOCCOCCO3)COC(=O)c2cccc1n2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2
• InChI: InChI=1S/C37H45NO14.C12H12N2.2F6P/c39-36-30-2-1-3-31(38-30)37(40)52-27-29-5-7-33-35(25-29)50-23-19-46-15-11-42-10-14-45-18-22-49-34-24-28(26-51-36)4-6-32(34)47-20-16-43-12-8-41-9-13-44-17-21-48-33;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-7(2,3,4,5)6/h1-7,24-25H,8-23,26-27H2;1-8H,9-10H2;;/q;+2;2*-1
• InChIKey: FCYAOMHODSIFLH-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 165.55 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.93
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate?

The IUPAC name of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate (CID 139090881) is 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate.

What is the SMILES notation for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate?

The canonical SMILES for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2ccc3c(c2)OCCOCCOCCOCCOc2cc(ccc2OCCOCCOCCOCCO3)COC(=O)c2cccc1n2.c1cc[n+]2c(c1)-c1cccc[n+]1CC2.

What is the InChIKey of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate?

The InChIKey is FCYAOMHODSIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO14.C12H12N2.2F6P/c39-36-30-2-1-3-31(38-30)37(40)52-27-29-5-7-33-35(25-29)50-23-19-46-15-11-42-10-14-45-18-22-49-34-24-28(26-51-36)4-6-32(34)47-20-16-43-12-8-41-9-13-44-17-21-48-33;1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;2*1-7(2,3,4,5)6/h1-7,24-25H,8-23,26-27H2;1-8H,9-10H2;;/q;+2;2*-1.

What are the key properties of 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate?

7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate has a molecular weight of 1201.93 g/mol, XLogP of 11.14, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene;5,8,11,14,17,24,27,30,33,36,40,48-dodecaoxa-50-azapentacyclo[19.17.11.142,46.04,37.018,23]pentaconta-1(38),2,4(37),18(23),19,21,42(50),43,45-nonaene-41,47-dione;dihexafluorophosphate is sourced from PubChem (CID 139090881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).