5,6-dichloro-2-tritylisoindole-1,3-dione

C27H17Cl2NO2 — CID 66672467

IUPAC5,6-dichloro-2-tritylisoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17Cl2NO2/c28-23-16-21-22(17-24(23)29)26(32)30(25(21)31)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyULQRXIWNMGRNHA-UHFFFAOYSA-N
MW458.34 g/mol
LogP6.58
Rot. Bonds4

About 5,6-dichloro-2-tritylisoindole-1,3-dione

5,6-dichloro-2-tritylisoindole-1,3-dione (PubChem CID 66672467) has the molecular formula C27H17Cl2NO2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 5,6-dichloro-2-tritylisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-tritylisoindole-1,3-dione
PubChem CID66672467
Molecular FormulaC27H17Cl2NO2
Molecular Weight458.34 g/mol
Exact Mass457.06
IUPAC Name5,6-dichloro-2-tritylisoindole-1,3-dione
SMILESO=C1c2cc(Cl)c(Cl)cc2C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H17Cl2NO2/c28-23-16-21-22(17-24(23)29)26(32)30(25(21)31)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
InChIKeyULQRXIWNMGRNHA-UHFFFAOYSA-N
XLogP6.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-tritylisoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-tritylisoindole-1,3-dione (CID 66672467) is 5,6-dichloro-2-tritylisoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-tritylisoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-tritylisoindole-1,3-dione is O=C1c2cc(Cl)c(Cl)cc2C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,6-dichloro-2-tritylisoindole-1,3-dione?
The InChIKey is ULQRXIWNMGRNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2NO2/c28-23-16-21-22(17-24(23)29)26(32)30(25(21)31)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H.
What are the key properties of 5,6-dichloro-2-tritylisoindole-1,3-dione?
5,6-dichloro-2-tritylisoindole-1,3-dione has a molecular weight of 458.34 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-tritylisoindole-1,3-dione is sourced from PubChem (CID 66672467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).