9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C43H37NO4 — CID 139234919

IUPAC9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)N(c3cccc4ccccc34)C3=C2C(=O)CC(c2ccccc2)C3)cc1OC
InChIInChI=1S/C43H37NO4/c1-47-39-21-20-30(26-40(39)48-2)41-42-35(22-31(24-37(42)45)27-12-5-3-6-13-27)44(34-19-11-17-29-16-9-10-18-33(29)34)36-23-32(25-38(46)43(36)41)28-14-7-4-8-15-28/h3-21,26,31-32,41H,22-25H2,1-2H3
InChIKeyZKLBMMAMPQOFHT-UHFFFAOYSA-N
MW631.77 g/mol
LogP9.26
Rot. Bonds6

About 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 139234919) has the molecular formula C43H37NO4 and a molecular weight of 631.77 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID139234919
Molecular FormulaC43H37NO4
Molecular Weight631.77 g/mol
Exact Mass631.27
IUPAC Name9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)N(c3cccc4ccccc34)C3=C2C(=O)CC(c2ccccc2)C3)cc1OC
InChIInChI=1S/C43H37NO4/c1-47-39-21-20-30(26-40(39)48-2)41-42-35(22-31(24-37(42)45)27-12-5-3-6-13-27)44(34-19-11-17-29-16-9-10-18-33(29)34)36-23-32(25-38(46)43(36)41)28-14-7-4-8-15-28/h3-21,26,31-32,41H,22-25H2,1-2H3
InChIKeyZKLBMMAMPQOFHT-UHFFFAOYSA-N
XLogP9.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-[3,6-bis(3,4-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl]phenyl]-3,6-bis(3,4-dimethoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 71595189
4-(2,6-dichlorophenyl)-1-naphthalen-1-yl-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23802267
(3S)-5,6-dimethoxy-3-phenyl-3,4-dihydro-2H-naphthalen-1-one
CID 129365943
2-methylpropyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113099
2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113100
(2R,5S)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1282804
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1088001
1-(2-methoxyphenyl)-4-phenylpiperidine-2,6-dione
CID 42628281
5-(4-hydroxy-3-methoxyphenyl)-2-phenyl-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 5062383
[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
CID 1267265
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 139234919) is 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is COc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)N(c3cccc4ccccc34)C3=C2C(=O)CC(c2ccccc2)C3)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is ZKLBMMAMPQOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37NO4/c1-47-39-21-20-30(26-40(39)48-2)41-42-35(22-31(24-37(42)45)27-12-5-3-6-13-27)44(34-19-11-17-29-16-9-10-18-33(29)34)36-23-32(25-38(46)43(36)41)28-14-7-4-8-15-28/h3-21,26,31-32,41H,22-25H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 631.77 g/mol, XLogP of 9.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 139234919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).