(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole

C31H26N2 — CID 88971461

IUPAC(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole
SMILESCc1ccc(C2=N/C(=C\C3=C4C=CC=CC4C(c4ccc(C)cc4)N3)c3ccccc32)cc1
InChIInChI=1S/C31H26N2/c1-20-11-15-22(16-12-20)30-26-9-5-3-7-24(26)28(32-30)19-29-25-8-4-6-10-27(25)31(33-29)23-17-13-21(2)14-18-23/h3-19,26,30,32H,1-2H3/b29-19-
InChIKeyOKNHWHONFFGRKG-CEUNXORHSA-N
MW426.56 g/mol
LogP6.84
Rot. Bonds3

About (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole

(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole (PubChem CID 88971461) has the molecular formula C31H26N2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole.

Molecular Properties

Compound Name(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole
PubChem CID88971461
Molecular FormulaC31H26N2
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Name(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole
SMILESCc1ccc(C2=N/C(=C\C3=C4C=CC=CC4C(c4ccc(C)cc4)N3)c3ccccc32)cc1
InChIInChI=1S/C31H26N2/c1-20-11-15-22(16-12-20)30-26-9-5-3-7-24(26)28(32-30)19-29-25-8-4-6-10-27(25)31(33-29)23-17-13-21(2)14-18-23/h3-19,26,30,32H,1-2H3/b29-19-
InChIKeyOKNHWHONFFGRKG-CEUNXORHSA-N
XLogP6.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole?
The IUPAC name of (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole (CID 88971461) is (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole.
What is the SMILES notation for (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole?
The canonical SMILES for (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole is Cc1ccc(C2=N/C(=C\C3=C4C=CC=CC4C(c4ccc(C)cc4)N3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole?
The InChIKey is OKNHWHONFFGRKG-CEUNXORHSA-N. The full InChI is InChI=1S/C31H26N2/c1-20-11-15-22(16-12-20)30-26-9-5-3-7-24(26)28(32-30)19-29-25-8-4-6-10-27(25)31(33-29)23-17-13-21(2)14-18-23/h3-19,26,30,32H,1-2H3/b29-19-.
What are the key properties of (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole?
(3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole has a molecular weight of 426.56 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(4-methylphenyl)-3-[[3-(4-methylphenyl)-3,3a-dihydro-2H-isoindol-1-yl]methylidene]isoindole is sourced from PubChem (CID 88971461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).