9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C34H33Br2NO3 — CID 126045168

IUPAC9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H33Br2NO3/c1-33(2)14-25-30(27(38)16-33)29(31-26(37-25)15-34(3,4)17-28(31)39)23-12-21(35)13-24(36)32(23)40-18-20-10-7-9-19-8-5-6-11-22(19)20/h5-13,29,37H,14-18H2,1-4H3
InChIKeyAXEBOTIDGATAMN-UHFFFAOYSA-N
MW663.45 g/mol
LogP8.92
Rot. Bonds4

About 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126045168) has the molecular formula C34H33Br2NO3 and a molecular weight of 663.45 g/mol. Its IUPAC name is 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID126045168
Molecular FormulaC34H33Br2NO3
Molecular Weight663.45 g/mol
Exact Mass661.08
IUPAC Name9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H33Br2NO3/c1-33(2)14-25-30(27(38)16-33)29(31-26(37-25)15-34(3,4)17-28(31)39)23-12-21(35)13-24(36)32(23)40-18-20-10-7-9-19-8-5-6-11-22(19)20/h5-13,29,37H,14-18H2,1-4H3
InChIKeyAXEBOTIDGATAMN-UHFFFAOYSA-N
XLogP8.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.45
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126052599
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126048864
3-[9-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073583
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 124598385
(7R)-7-(6-bromo-1,3-benzodioxol-5-yl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 7231058
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126060284
9-(3,5-dibromo-2-ethoxyphenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126056328
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264
2-[9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126056657

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126045168) is 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is AXEBOTIDGATAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Br2NO3/c1-33(2)14-25-30(27(38)16-33)29(31-26(37-25)15-34(3,4)17-28(31)39)23-12-21(35)13-24(36)32(23)40-18-20-10-7-9-19-8-5-6-11-22(19)20/h5-13,29,37H,14-18H2,1-4H3.
What are the key properties of 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 663.45 g/mol, XLogP of 8.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).