3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate

C25H15F6NO3P- — CID 160910762

IUPAC3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Oc1cccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)c1
InChIInChI=1S/C25H15NO3.F6P/c27-15-6-1-5-14(13-15)26-16-7-2-9-18-22(16)25-23-17(26)8-3-10-19(23)29-21-12-4-11-20(28-18)24(21)25;1-7(2,3,4,5)6/h1-13,25,27H;/q;-1
InChIKeyZFCXMAFDJFGTDU-UHFFFAOYSA-N
MW522.36 g/mol
LogP9.95
Rot. Bonds1

About 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate

3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate (PubChem CID 160910762) has the molecular formula C25H15F6NO3P- and a molecular weight of 522.36 g/mol. Its IUPAC name is 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate.

Molecular Properties

Compound Name3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate
PubChem CID160910762
Molecular FormulaC25H15F6NO3P-
Molecular Weight522.36 g/mol
Exact Mass522.07
IUPAC Name3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Oc1cccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)c1
InChIInChI=1S/C25H15NO3.F6P/c27-15-6-1-5-14(13-15)26-16-7-2-9-18-22(16)25-23-17(26)8-3-10-19(23)29-21-12-4-11-20(28-18)24(21)25;1-7(2,3,4,5)6/h1-13,25,27H;/q;-1
InChIKeyZFCXMAFDJFGTDU-UHFFFAOYSA-N
XLogP9.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate?
The IUPAC name of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate (CID 160910762) is 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate.
What is the SMILES notation for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate?
The canonical SMILES for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate is F[P-](F)(F)(F)(F)F.Oc1cccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)c1.
What is the InChIKey of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate?
The InChIKey is ZFCXMAFDJFGTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO3.F6P/c27-15-6-1-5-14(13-15)26-16-7-2-9-18-22(16)25-23-17(26)8-3-10-19(23)29-21-12-4-11-20(28-18)24(21)25;1-7(2,3,4,5)6/h1-13,25,27H;/q;-1.
What are the key properties of 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate?
3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate has a molecular weight of 522.36 g/mol, XLogP of 9.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenol hexafluorophosphate is sourced from PubChem (CID 160910762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).