1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate

C27H22BF4NO2 — CID 154620868

IUPAC1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H22NO2.BF4/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1
InChIKeyGTVNVTOQSYWFBD-UHFFFAOYSA-N
MW479.28 g/mol
LogP7.25
Rot. Bonds4

About 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate

1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate (PubChem CID 154620868) has the molecular formula C27H22BF4NO2 and a molecular weight of 479.28 g/mol. Its IUPAC name is 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate.

Molecular Properties

Compound Name1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate
PubChem CID154620868
Molecular FormulaC27H22BF4NO2
Molecular Weight479.28 g/mol
Exact Mass479.17
IUPAC Name1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate
SMILESCOc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C27H22NO2.BF4/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1
InChIKeyGTVNVTOQSYWFBD-UHFFFAOYSA-N
XLogP7.25
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.28
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate?
The IUPAC name of 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate (CID 154620868) is 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate.
What is the SMILES notation for 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate?
The canonical SMILES for 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate is COc1cccc2c1c(-c1ccccc1)c1c(OC)cccc1[n+]2-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate?
The InChIKey is GTVNVTOQSYWFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO2.BF4/c1-29-23-17-9-15-21-26(23)25(19-11-5-3-6-12-19)27-22(16-10-18-24(27)30-2)28(21)20-13-7-4-8-14-20;2-1(3,4)5/h3-18H,1-2H3;/q+1;-1.
What are the key properties of 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate?
1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate has a molecular weight of 479.28 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-9,10-diphenylacridin-10-ium tetrafluoroborate is sourced from PubChem (CID 154620868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).