2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione

C48H42N2O3 — CID 3883725

IUPAC2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C48H42N2O3/c1-33-24-26-34(27-25-33)47(4)32-46(2,3)50(43(51)31-49-44(52)39-22-14-15-23-40(39)45(49)53)42-29-28-38(30-41(42)47)48(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-30H,31-32H2,1-4H3
InChIKeyKTYHCAXRYQTVQU-UHFFFAOYSA-N
MW694.88 g/mol
LogP9.50
Rot. Bonds7

About 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione

2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 3883725) has the molecular formula C48H42N2O3 and a molecular weight of 694.88 g/mol. Its IUPAC name is 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID3883725
Molecular FormulaC48H42N2O3
Molecular Weight694.88 g/mol
Exact Mass694.32
IUPAC Name2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)cc1
InChIInChI=1S/C48H42N2O3/c1-33-24-26-34(27-25-33)47(4)32-46(2,3)50(43(51)31-49-44(52)39-22-14-15-23-40(39)45(49)53)42-29-28-38(30-41(42)47)48(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-30H,31-32H2,1-4H3
InChIKeyKTYHCAXRYQTVQU-UHFFFAOYSA-N
XLogP9.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione (CID 3883725) is 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione is Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc32)cc1.
What is the InChIKey of 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KTYHCAXRYQTVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O3/c1-33-24-26-34(27-25-33)47(4)32-46(2,3)50(43(51)31-49-44(52)39-22-14-15-23-40(39)45(49)53)42-29-28-38(30-41(42)47)48(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-30H,31-32H2,1-4H3.
What are the key properties of 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 694.88 g/mol, XLogP of 9.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2,2,4-trimethyl-4-(4-methylphenyl)-6-trityl-3H-quinolin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3883725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).