5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione

C44H56N2O4 — CID 100956240

IUPAC5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
SMILESCCCCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(CCCCCCCCCCC)C5=O)cc3)cc2C1=O
InChIInChI=1S/C44H56N2O4/c1-3-5-7-9-11-13-15-17-19-29-45-41(47)37-27-25-35(31-39(37)43(45)49)33-21-23-34(24-22-33)36-26-28-38-40(32-36)44(50)46(42(38)48)30-20-18-16-14-12-10-8-6-4-2/h21-28,31-32H,3-20,29-30H2,1-2H3
InChIKeyITEQLAJBVOTWTP-UHFFFAOYSA-N
MW676.94 g/mol
LogP11.27
Rot. Bonds22

About 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione

5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione (PubChem CID 100956240) has the molecular formula C44H56N2O4 and a molecular weight of 676.94 g/mol. Its IUPAC name is 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
PubChem CID100956240
Molecular FormulaC44H56N2O4
Molecular Weight676.94 g/mol
Exact Mass676.42
IUPAC Name5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
SMILESCCCCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(CCCCCCCCCCC)C5=O)cc3)cc2C1=O
InChIInChI=1S/C44H56N2O4/c1-3-5-7-9-11-13-15-17-19-29-45-41(47)37-27-25-35(31-39(37)43(45)49)33-21-23-34(24-22-33)36-26-28-38-40(32-36)44(50)46(42(38)48)30-20-18-16-14-12-10-8-6-4-2/h21-28,31-32H,3-20,29-30H2,1-2H3
InChIKeyITEQLAJBVOTWTP-UHFFFAOYSA-N
XLogP11.27
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
CID 101466482
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 122228884
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione?
The IUPAC name of 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione (CID 100956240) is 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione is CCCCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc5c(c4)C(=O)N(CCCCCCCCCCC)C5=O)cc3)cc2C1=O.
What is the InChIKey of 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione?
The InChIKey is ITEQLAJBVOTWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N2O4/c1-3-5-7-9-11-13-15-17-19-29-45-41(47)37-27-25-35(31-39(37)43(45)49)33-21-23-34(24-22-33)36-26-28-38-40(32-36)44(50)46(42(38)48)30-20-18-16-14-12-10-8-6-4-2/h21-28,31-32H,3-20,29-30H2,1-2H3.
What are the key properties of 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione?
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione has a molecular weight of 676.94 g/mol, XLogP of 11.27, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione is sourced from PubChem (CID 100956240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).