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

C50H60N2O8 — CID 118330625

IUPAC2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCCCCCCCCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1
InChIInChI=1S/C50H60N2O8/c1-7-9-11-13-15-17-19-21-23-35-25-37(31(3)53)45(38(26-35)32(4)54)51-47(57)41-29-43-44(30-42(41)48(51)58)50(60)52(49(43)59)46-39(33(5)55)27-36(28-40(46)34(6)56)24-22-20-18-16-14-12-10-8-2/h25-30H,7-24H2,1-6H3
InChIKeyIDMKBMMCFIONPD-UHFFFAOYSA-N
MW817.04 g/mol
LogP10.07
Rot. Bonds24

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

2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118330625) has the molecular formula C50H60N2O8 and a molecular weight of 817.04 g/mol. Its IUPAC name is 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118330625
Molecular FormulaC50H60N2O8
Molecular Weight817.04 g/mol
Exact Mass816.43
IUPAC Name2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCCCCCCCCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1
InChIInChI=1S/C50H60N2O8/c1-7-9-11-13-15-17-19-21-23-35-25-37(31(3)53)45(38(26-35)32(4)54)51-47(57)41-29-43-44(30-42(41)48(51)58)50(60)52(49(43)59)46-39(33(5)55)27-36(28-40(46)34(6)56)24-22-20-18-16-14-12-10-8-2/h25-30H,7-24H2,1-6H3
InChIKeyIDMKBMMCFIONPD-UHFFFAOYSA-N
XLogP10.07
TPSA146.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
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CID 54026211

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118330625) is 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCCCc1cc(C(C)=O)c(-n2c(=O)c3cc4c(=O)n(-c5c(C(C)=O)cc(CCCCCCCCCC)cc5C(C)=O)c(=O)c4cc3c2=O)c(C(C)=O)c1.
What is the InChIKey of 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is IDMKBMMCFIONPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N2O8/c1-7-9-11-13-15-17-19-21-23-35-25-37(31(3)53)45(38(26-35)32(4)54)51-47(57)41-29-43-44(30-42(41)48(51)58)50(60)52(49(43)59)46-39(33(5)55)27-36(28-40(46)34(6)56)24-22-20-18-16-14-12-10-8-2/h25-30H,7-24H2,1-6H3.
What are the key properties of 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 817.04 g/mol, XLogP of 10.07, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118330625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).