2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole

C28H26N2 — CID 145242652

IUPAC2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole
SMILESC(=CN1Cc2ccccc2C1)/C=C(/C=C/N1Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C28H26N2/c1-2-9-23(10-3-1)24(16-18-30-21-27-13-6-7-14-28(27)22-30)15-8-17-29-19-25-11-4-5-12-26(25)20-29/h1-18H,19-22H2/b17-8?,18-16+,24-15-
InChIKeyRCUNCOYEOVRDAD-ZXGZGGAHSA-N
MW390.53 g/mol
LogP6.13
Rot. Bonds5

About 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole

2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole (PubChem CID 145242652) has the molecular formula C28H26N2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole
PubChem CID145242652
Molecular FormulaC28H26N2
Molecular Weight390.53 g/mol
Exact Mass390.21
IUPAC Name2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole
SMILESC(=CN1Cc2ccccc2C1)/C=C(/C=C/N1Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C28H26N2/c1-2-9-23(10-3-1)24(16-18-30-21-27-13-6-7-14-28(27)22-30)15-8-17-29-19-25-11-4-5-12-26(25)20-29/h1-18H,19-22H2/b17-8?,18-16+,24-15-
InChIKeyRCUNCOYEOVRDAD-ZXGZGGAHSA-N
XLogP6.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole (CID 145242652) is 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole is C(=CN1Cc2ccccc2C1)/C=C(/C=C/N1Cc2ccccc2C1)c1ccccc1.
What is the InChIKey of 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole?
The InChIKey is RCUNCOYEOVRDAD-ZXGZGGAHSA-N. The full InChI is InChI=1S/C28H26N2/c1-2-9-23(10-3-1)24(16-18-30-21-27-13-6-7-14-28(27)22-30)15-8-17-29-19-25-11-4-5-12-26(25)20-29/h1-18H,19-22H2/b17-8?,18-16+,24-15-.
What are the key properties of 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole?
2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole has a molecular weight of 390.53 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-6-(1,3-dihydroisoindol-2-yl)-3-phenylhexa-1,3,5-trienyl]-1,3-dihydroisoindole is sourced from PubChem (CID 145242652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).