(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole

C33H30N2 — CID 70946672

IUPAC(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole
SMILESCC1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4cc(C)c(C)cc43)C2C=C1C
InChIInChI=1S/C33H30N2/c1-20-15-26-28(17-22(20)3)32(24-11-7-5-8-12-24)34-30(26)19-31-27-16-21(2)23(4)18-29(27)33(35-31)25-13-9-6-10-14-25/h5-19,26,30,34H,1-4H3/b31-19-
InChIKeyAKWRDKIISIAPBC-DXJNIWACSA-N
MW454.62 g/mol
LogP7.40
Rot. Bonds3

About (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole

(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole (PubChem CID 70946672) has the molecular formula C33H30N2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole.

Molecular Properties

Compound Name(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole
PubChem CID70946672
Molecular FormulaC33H30N2
Molecular Weight454.62 g/mol
Exact Mass454.24
IUPAC Name(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole
SMILESCC1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4cc(C)c(C)cc43)C2C=C1C
InChIInChI=1S/C33H30N2/c1-20-15-26-28(17-22(20)3)32(24-11-7-5-8-12-24)34-30(26)19-31-27-16-21(2)23(4)18-29(27)33(35-31)25-13-9-6-10-14-25/h5-19,26,30,34H,1-4H3/b31-19-
InChIKeyAKWRDKIISIAPBC-DXJNIWACSA-N
XLogP7.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole?
The IUPAC name of (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole (CID 70946672) is (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole.
What is the SMILES notation for (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole?
The canonical SMILES for (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole is CC1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4cc(C)c(C)cc43)C2C=C1C.
What is the InChIKey of (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole?
The InChIKey is AKWRDKIISIAPBC-DXJNIWACSA-N. The full InChI is InChI=1S/C33H30N2/c1-20-15-26-28(17-22(20)3)32(24-11-7-5-8-12-24)34-30(26)19-31-27-16-21(2)23(4)18-29(27)33(35-31)25-13-9-6-10-14-25/h5-19,26,30,34H,1-4H3/b31-19-.
What are the key properties of (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole?
(1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole has a molecular weight of 454.62 g/mol, XLogP of 7.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(5,6-dimethyl-3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]-5,6-dimethyl-3-phenylisoindole is sourced from PubChem (CID 70946672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).