2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C42H48Br4N2O4 — CID 118326331

IUPAC2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCCCc1cc(Br)c(-n2c(=O)c3cc4c(=O)n(-c5c(Br)cc(CCCCCCCCCC)cc5Br)c(=O)c4cc3c2=O)c(Br)c1
InChIInChI=1S/C42H48Br4N2O4/c1-3-5-7-9-11-13-15-17-19-27-21-33(43)37(34(44)22-27)47-39(49)29-25-31-32(26-30(29)40(47)50)42(52)48(41(31)51)38-35(45)23-28(24-36(38)46)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyUFKZALIWLPAQQU-UHFFFAOYSA-N
MW964.47 g/mol
LogP12.31
Rot. Bonds20

About 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118326331) has the molecular formula C42H48Br4N2O4 and a molecular weight of 964.47 g/mol. Its IUPAC name is 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118326331
Molecular FormulaC42H48Br4N2O4
Molecular Weight964.47 g/mol
Exact Mass960.03
IUPAC Name2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCCCc1cc(Br)c(-n2c(=O)c3cc4c(=O)n(-c5c(Br)cc(CCCCCCCCCC)cc5Br)c(=O)c4cc3c2=O)c(Br)c1
InChIInChI=1S/C42H48Br4N2O4/c1-3-5-7-9-11-13-15-17-19-27-21-33(43)37(34(44)22-27)47-39(49)29-25-31-32(26-30(29)40(47)50)42(52)48(41(31)51)38-35(45)23-28(24-36(38)46)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
InChIKeyUFKZALIWLPAQQU-UHFFFAOYSA-N
XLogP12.31
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.47
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118330625
1,2-dibromo-4-hexylbenzene
CID 54422362
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2,6-bis(2,6-diacetyl-4-propylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118326317
2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600493
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
1-(2,6-dibromo-4-propylphenyl)pyrrole-2,5-dione
CID 159715556
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
5-hexylbenzene-1,2,3-triol
CID 54026211

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118326331) is 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCCCc1cc(Br)c(-n2c(=O)c3cc4c(=O)n(-c5c(Br)cc(CCCCCCCCCC)cc5Br)c(=O)c4cc3c2=O)c(Br)c1.
What is the InChIKey of 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is UFKZALIWLPAQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Br4N2O4/c1-3-5-7-9-11-13-15-17-19-27-21-33(43)37(34(44)22-27)47-39(49)29-25-31-32(26-30(29)40(47)50)42(52)48(41(31)51)38-35(45)23-28(24-36(38)46)20-18-16-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3.
What are the key properties of 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 964.47 g/mol, XLogP of 12.31, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118326331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).