4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid

C44H30F6N2O4 — CID 91229468

IUPAC4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C3=CC(C(F)(F)F)=CCC3=C(C3=C4CC=C(C(F)(F)F)C=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C44H30F6N2O4/c45-43(46,47)29-17-19-33-37(21-29)51(23-25-9-13-27(14-10-25)41(53)54)35-7-3-1-5-31(35)39(33)40-32-6-2-4-8-36(32)52(24-26-11-15-28(16-12-26)42(55)56)38-22-30(44(48,49)50)18-20-34(38)40/h1-18,21-22H,19-20,23-24H2,(H,53,54)(H,55,56)
InChIKeyFNTFSDJOKQPRHN-UHFFFAOYSA-N
MW764.72 g/mol
LogP10.88
Rot. Bonds7

About 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid

4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid (PubChem CID 91229468) has the molecular formula C44H30F6N2O4 and a molecular weight of 764.72 g/mol. Its IUPAC name is 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid
PubChem CID91229468
Molecular FormulaC44H30F6N2O4
Molecular Weight764.72 g/mol
Exact Mass764.21
IUPAC Name4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C3=CC(C(F)(F)F)=CCC3=C(C3=C4CC=C(C(F)(F)F)C=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C44H30F6N2O4/c45-43(46,47)29-17-19-33-37(21-29)51(23-25-9-13-27(14-10-25)41(53)54)35-7-3-1-5-31(35)39(33)40-32-6-2-4-8-36(32)52(24-26-11-15-28(16-12-26)42(55)56)38-22-30(44(48,49)50)18-20-34(38)40/h1-18,21-22H,19-20,23-24H2,(H,53,54)(H,55,56)
InChIKeyFNTFSDJOKQPRHN-UHFFFAOYSA-N
XLogP10.88
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.72
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid?
The IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid (CID 91229468) is 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C3=CC(C(F)(F)F)=CCC3=C(C3=C4CC=C(C(F)(F)F)C=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid?
The InChIKey is FNTFSDJOKQPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F6N2O4/c45-43(46,47)29-17-19-33-37(21-29)51(23-25-9-13-27(14-10-25)41(53)54)35-7-3-1-5-31(35)39(33)40-32-6-2-4-8-36(32)52(24-26-11-15-28(16-12-26)42(55)56)38-22-30(44(48,49)50)18-20-34(38)40/h1-18,21-22H,19-20,23-24H2,(H,53,54)(H,55,56).
What are the key properties of 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid?
4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid has a molecular weight of 764.72 g/mol, XLogP of 10.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[10-[(4-carboxyphenyl)methyl]-3-(trifluoromethyl)-1H-acridin-9-yl]-3-(trifluoromethyl)-1H-acridin-10-yl]methyl]benzoic acid is sourced from PubChem (CID 91229468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).