(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole

C29H22N2 — CID 70946671

IUPAC(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole
SMILESC1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4ccccc43)C2C=C1
InChIInChI=1S/C29H22N2/c1-3-11-20(12-4-1)28-24-17-9-7-15-22(24)26(30-28)19-27-23-16-8-10-18-25(23)29(31-27)21-13-5-2-6-14-21/h1-19,22,26,30H/b27-19-
InChIKeyXWIGLLIURANTNH-DIBXZPPDSA-N
MW398.51 g/mol
LogP6.00
Rot. Bonds3

About (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole

(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole (PubChem CID 70946671) has the molecular formula C29H22N2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole.

Molecular Properties

Compound Name(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole
PubChem CID70946671
Molecular FormulaC29H22N2
Molecular Weight398.51 g/mol
Exact Mass398.18
IUPAC Name(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole
SMILESC1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4ccccc43)C2C=C1
InChIInChI=1S/C29H22N2/c1-3-11-20(12-4-1)28-24-17-9-7-15-22(24)26(30-28)19-27-23-16-8-10-18-25(23)29(31-27)21-13-5-2-6-14-21/h1-19,22,26,30H/b27-19-
InChIKeyXWIGLLIURANTNH-DIBXZPPDSA-N
XLogP6.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole?
The IUPAC name of (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole (CID 70946671) is (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole.
What is the SMILES notation for (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole?
The canonical SMILES for (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole is C1=CC2=C(c3ccccc3)NC(/C=C3\N=C(c4ccccc4)c4ccccc43)C2C=C1.
What is the InChIKey of (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole?
The InChIKey is XWIGLLIURANTNH-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H22N2/c1-3-11-20(12-4-1)28-24-17-9-7-15-22(24)26(30-28)19-27-23-16-8-10-18-25(23)29(31-27)21-13-5-2-6-14-21/h1-19,22,26,30H/b27-19-.
What are the key properties of (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole?
(3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole has a molecular weight of 398.51 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-phenyl-3-[(3-phenyl-2,7a-dihydro-1H-isoindol-1-yl)methylidene]isoindole is sourced from PubChem (CID 70946671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).