4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione

C52H46N4O4 — CID 71090464

IUPAC4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCCN(CC)c1ccc(-c2ccc(-c3ccc(N(CC)CC)c4c3C(=O)N(c3ccc(C5=CCC=C5)cc3)C4=O)c3ccccc23)c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIInChI=1S/C52H46N4O4/c1-6-53(7-2)43-30-28-41(45-47(43)51(59)55(49(45)57)35-22-18-32(5)19-23-35)39-26-27-40(38-17-13-12-16-37(38)39)42-29-31-44(54(8-3)9-4)48-46(42)50(58)56(52(48)60)36-24-20-34(21-25-36)33-14-10-11-15-33/h10,12-31H,6-9,11H2,1-5H3
InChIKeyYPUSKMJAFPNCBM-UHFFFAOYSA-N
MW790.96 g/mol
LogP11.12
Rot. Bonds11

About 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione

4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 71090464) has the molecular formula C52H46N4O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione
PubChem CID71090464
Molecular FormulaC52H46N4O4
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Name4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCCN(CC)c1ccc(-c2ccc(-c3ccc(N(CC)CC)c4c3C(=O)N(c3ccc(C5=CCC=C5)cc3)C4=O)c3ccccc23)c2c1C(=O)N(c1ccc(C)cc1)C2=O
InChIInChI=1S/C52H46N4O4/c1-6-53(7-2)43-30-28-41(45-47(43)51(59)55(49(45)57)35-22-18-32(5)19-23-35)39-26-27-40(38-17-13-12-16-37(38)39)42-29-31-44(54(8-3)9-4)48-46(42)50(58)56(52(48)60)36-24-20-34(21-25-36)33-14-10-11-15-33/h10,12-31H,6-9,11H2,1-5H3
InChIKeyYPUSKMJAFPNCBM-UHFFFAOYSA-N
XLogP11.12
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione (CID 71090464) is 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione is CCN(CC)c1ccc(-c2ccc(-c3ccc(N(CC)CC)c4c3C(=O)N(c3ccc(C5=CCC=C5)cc3)C4=O)c3ccccc23)c2c1C(=O)N(c1ccc(C)cc1)C2=O.
What is the InChIKey of 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is YPUSKMJAFPNCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O4/c1-6-53(7-2)43-30-28-41(45-47(43)51(59)55(49(45)57)35-22-18-32(5)19-23-35)39-26-27-40(38-17-13-12-16-37(38)39)42-29-31-44(54(8-3)9-4)48-46(42)50(58)56(52(48)60)36-24-20-34(21-25-36)33-14-10-11-15-33/h10,12-31H,6-9,11H2,1-5H3.
What are the key properties of 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione?
4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 790.96 g/mol, XLogP of 11.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyclopenta-1,4-dien-1-ylphenyl)-7-(diethylamino)-1,3-dioxoisoindol-4-yl]naphthalen-1-yl]-7-(diethylamino)-2-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 71090464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).