9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate

C31H29F9NO5P — CID 140735966

IUPAC9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate
SMILESCOc1cc([NH+]2c3cccc(OC)c3C(c3c(OC)cccc3OC)c3c(OC)cccc32)cc(C(F)(F)F)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H28F3NO5.F6P/c1-36-20-16-18(31(32,33)34)15-19(17-20)35-21-9-6-11-23(37-2)27(21)30(28-22(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5;1-7(2,3,4,5)6/h6-17,30H,1-5H3;/q;-1/p+1
InChIKeyZTMJFLKXUHVHAK-UHFFFAOYSA-O
MW697.53 g/mol
LogP9.80
Rot. Bonds7

About 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate

9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate (PubChem CID 140735966) has the molecular formula C31H29F9NO5P and a molecular weight of 697.53 g/mol. Its IUPAC name is 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate.

Molecular Properties

Compound Name9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate
PubChem CID140735966
Molecular FormulaC31H29F9NO5P
Molecular Weight697.53 g/mol
Exact Mass697.16
IUPAC Name9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate
SMILESCOc1cc([NH+]2c3cccc(OC)c3C(c3c(OC)cccc3OC)c3c(OC)cccc32)cc(C(F)(F)F)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H28F3NO5.F6P/c1-36-20-16-18(31(32,33)34)15-19(17-20)35-21-9-6-11-23(37-2)27(21)30(28-22(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5;1-7(2,3,4,5)6/h6-17,30H,1-5H3;/q;-1/p+1
InChIKeyZTMJFLKXUHVHAK-UHFFFAOYSA-O
XLogP9.80
TPSA50.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.53
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate?
The IUPAC name of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate (CID 140735966) is 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate.
What is the SMILES notation for 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate?
The canonical SMILES for 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate is COc1cc([NH+]2c3cccc(OC)c3C(c3c(OC)cccc3OC)c3c(OC)cccc32)cc(C(F)(F)F)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate?
The InChIKey is ZTMJFLKXUHVHAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28F3NO5.F6P/c1-36-20-16-18(31(32,33)34)15-19(17-20)35-21-9-6-11-23(37-2)27(21)30(28-22(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5;1-7(2,3,4,5)6/h6-17,30H,1-5H3;/q;-1/p+1.
What are the key properties of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate?
9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate has a molecular weight of 697.53 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[3-methoxy-5-(trifluoromethyl)phenyl]-9,10-dihydroacridin-10-ium hexafluorophosphate is sourced from PubChem (CID 140735966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).