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

C31H27F3NO5+ — CID 118038906

IUPAC9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium
SMILESCOc1ccc(C(F)(F)F)cc1-[n+]1c2cccc(OC)c2c(-c2c(OC)cccc2OC)c2c(OC)cccc21
InChIInChI=1S/C31H27F3NO5/c1-36-22-16-15-18(31(32,33)34)17-21(22)35-19-9-6-11-23(37-2)27(19)30(28-20(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5/h6-17H,1-5H3/q+1
InChIKeyAWSPUDTVANANSJ-UHFFFAOYSA-N
MW550.55 g/mol
LogP7.00
Rot. Bonds7

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

9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium (PubChem CID 118038906) has the molecular formula C31H27F3NO5+ and a molecular weight of 550.55 g/mol. Its IUPAC name is 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium.

Molecular Properties

Compound Name9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium
PubChem CID118038906
Molecular FormulaC31H27F3NO5+
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium
SMILESCOc1ccc(C(F)(F)F)cc1-[n+]1c2cccc(OC)c2c(-c2c(OC)cccc2OC)c2c(OC)cccc21
InChIInChI=1S/C31H27F3NO5/c1-36-22-16-15-18(31(32,33)34)17-21(22)35-19-9-6-11-23(37-2)27(19)30(28-20(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5/h6-17H,1-5H3/q+1
InChIKeyAWSPUDTVANANSJ-UHFFFAOYSA-N
XLogP7.00
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium?
The IUPAC name of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium (CID 118038906) is 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium.
What is the SMILES notation for 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium?
The canonical SMILES for 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium is COc1ccc(C(F)(F)F)cc1-[n+]1c2cccc(OC)c2c(-c2c(OC)cccc2OC)c2c(OC)cccc21.
What is the InChIKey of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium?
The InChIKey is AWSPUDTVANANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3NO5/c1-36-22-16-15-18(31(32,33)34)17-21(22)35-19-9-6-11-23(37-2)27(19)30(28-20(35)10-7-12-24(28)38-3)29-25(39-4)13-8-14-26(29)40-5/h6-17H,1-5H3/q+1.
What are the key properties of 9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium?
9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-10-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium has a molecular weight of 550.55 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 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-[2-methoxy-5-(trifluoromethyl)phenyl]acridin-10-ium is sourced from PubChem (CID 118038906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).