(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C35H29NO2 — CID 25270689

IUPAC(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C=C(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H29NO2/c1-24-22-31-33(35(38)36(34(31)37)28-20-12-5-13-21-28)32(27-18-10-4-11-19-27)29(24)23-30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h2-21,23,31-33H,22H2,1H3/t31-,32+,33-/m1/s1
InChIKeyNQUAKBFWRLDHTG-XKKJXBDVSA-N
MW495.62 g/mol
LogP7.43
Rot. Bonds5

About (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 25270689) has the molecular formula C35H29NO2 and a molecular weight of 495.62 g/mol. Its IUPAC name is (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID25270689
Molecular FormulaC35H29NO2
Molecular Weight495.62 g/mol
Exact Mass495.22
IUPAC Name(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C=C(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H29NO2/c1-24-22-31-33(35(38)36(34(31)37)28-20-12-5-13-21-28)32(27-18-10-4-11-19-27)29(24)23-30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h2-21,23,31-33H,22H2,1H3/t31-,32+,33-/m1/s1
InChIKeyNQUAKBFWRLDHTG-XKKJXBDVSA-N
XLogP7.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone
CID 25270693
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-5-methyl-2-phenyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23918959
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974221
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833916
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918396
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
(7S,7aS,10aR,11bS)-2,2-bis(benzenesulfonyl)-7,9-diphenyl-3,5,6,7,7a,10a,11,11b-octahydro-1H-naphtho[1,2-f]isoindole-8,10-dione
CID 101451670

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 25270689) is (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C=C(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NQUAKBFWRLDHTG-XKKJXBDVSA-N. The full InChI is InChI=1S/C35H29NO2/c1-24-22-31-33(35(38)36(34(31)37)28-20-12-5-13-21-28)32(27-18-10-4-11-19-27)29(24)23-30(25-14-6-2-7-15-25)26-16-8-3-9-17-26/h2-21,23,31-33H,22H2,1H3/t31-,32+,33-/m1/s1.
What are the key properties of (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 495.62 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 25270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).