(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one

C34H28O2 — CID 91563450

IUPAC(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
SMILESCc1cc(C)cc([C@H]2C(=C3C(=O)c4ccccc4[C@@H]3c3cc(C)cc(C)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C34H28O2/c1-19-13-20(2)16-23(15-19)29-25-9-5-7-11-27(25)33(35)31(29)32-30(24-17-21(3)14-22(4)18-24)26-10-6-8-12-28(26)34(32)36/h5-18,29-30H,1-4H3/t29-,30+
InChIKeyZRLIVCKAHZJQIS-RNPORBBMSA-N
MW468.60 g/mol
LogP7.57
Rot. Bonds2

About (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one

(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one (PubChem CID 91563450) has the molecular formula C34H28O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
PubChem CID91563450
Molecular FormulaC34H28O2
Molecular Weight468.60 g/mol
Exact Mass468.21
IUPAC Name(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
SMILESCc1cc(C)cc([C@H]2C(=C3C(=O)c4ccccc4[C@@H]3c3cc(C)cc(C)c3)C(=O)c3ccccc32)c1
InChIInChI=1S/C34H28O2/c1-19-13-20(2)16-23(15-19)29-25-9-5-7-11-27(25)33(35)31(29)32-30(24-17-21(3)14-22(4)18-24)26-10-6-8-12-28(26)34(32)36/h5-18,29-30H,1-4H3/t29-,30+
InChIKeyZRLIVCKAHZJQIS-RNPORBBMSA-N
XLogP7.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,3S)-3-(2-methylphenyl)-2-[(1S)-1-(2-methylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 11797380
7,14-diphenyl-7,14-dihydropentacene-5,12-dione
CID 23522309
4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
CID 102426755
5-phenyl-5H-indeno[2,1-a]inden-10-one
CID 10565727
nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one
CID 1472122
(2E)-3-ethyl-5-methylidene-2-(3-oxo-1-phenyl-1H-inden-2-ylidene)-1,3-thiazolidin-4-one
CID 23558219
11bH-indeno[2,1-c]isoquinoline-5,7-dione
CID 21097994
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-3H-inden-1-one
CID 59104852
heptadecacyclo[22.14.6.65,20.69,16.628,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50.051,56.057,62]dohexaconta-2(23),4(21),6(19),8(17),10,12,14,25(38),27(36),29,31,33,39,41,43,45,47,49,51,53,55,57,59,61-tetracosaene-3,7,18,22,26,37-hexone
CID 72809601
9-[2-(9H-fluoren-9-yl)-4-methylphenyl]-9H-fluorene
CID 174712275
3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
CID 174740484

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one?
The IUPAC name of (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one (CID 91563450) is (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one.
What is the SMILES notation for (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one?
The canonical SMILES for (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one is Cc1cc(C)cc([C@H]2C(=C3C(=O)c4ccccc4[C@@H]3c3cc(C)cc(C)c3)C(=O)c3ccccc32)c1.
What is the InChIKey of (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one?
The InChIKey is ZRLIVCKAHZJQIS-RNPORBBMSA-N. The full InChI is InChI=1S/C34H28O2/c1-19-13-20(2)16-23(15-19)29-25-9-5-7-11-27(25)33(35)31(29)32-30(24-17-21(3)14-22(4)18-24)26-10-6-8-12-28(26)34(32)36/h5-18,29-30H,1-4H3/t29-,30+.
What are the key properties of (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one?
(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one has a molecular weight of 468.60 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one is sourced from PubChem (CID 91563450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).