2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate

C62H64N4O11 — CID 134186877

About 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate

2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate (PubChem CID 134186877) has the molecular formula C62H64N4O11 and a molecular weight of 1041.21 g/mol. Its IUPAC name is 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate.

Molecular Properties

• Compound Name: 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate
• PubChem CID: 134186877
• Molecular Formula: C62H64N4O11
• Molecular Weight: 1041.21 g/mol
• Exact Mass: 1040.46
• IUPAC Name: 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate
• SMILES: CC(C)n1c(=O)c2cc3c(=O)n(-c4cc(C(=O)OC(CC(C)(C)C)C(C)(C)C)cc(C(C)(C)C(C)(C)n5c(=O)c6cc7c(=O)n(-c8ccc(Oc9ccc(C(C)(C)C)cc9)cc8)c(=O)c7cc6c5=O)c4)c(=O)c3cc2c1=O
• InChI: InChI=1S/C62H64N4O11/c1-32(2)63-49(67)40-27-42-43(28-41(40)50(63)68)54(72)65(53(42)71)37-25-33(57(75)77-48(60(9,10)11)31-58(3,4)5)24-35(26-37)61(12,13)62(14,15)66-55(73)46-29-44-45(30-47(46)56(66)74)52(70)64(51(44)69)36-18-22-39(23-19-36)76-38-20-16-34(17-21-38)59(6,7)8/h16-30,32,48H,31H2,1-15H3
• InChIKey: IDLBGFFNGZDTNH-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 191.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.21
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate?

The IUPAC name of 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate (CID 134186877) is 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate.

What is the SMILES notation for 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate?

The canonical SMILES for 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate is CC(C)n1c(=O)c2cc3c(=O)n(-c4cc(C(=O)OC(CC(C)(C)C)C(C)(C)C)cc(C(C)(C)C(C)(C)n5c(=O)c6cc7c(=O)n(-c8ccc(Oc9ccc(C(C)(C)C)cc9)cc8)c(=O)c7cc6c5=O)c4)c(=O)c3cc2c1=O.

What is the InChIKey of 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate?

The InChIKey is IDLBGFFNGZDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4O11/c1-32(2)63-49(67)40-27-42-43(28-41(40)50(63)68)54(72)65(53(42)71)37-25-33(57(75)77-48(60(9,10)11)31-58(3,4)5)24-35(26-37)61(12,13)62(14,15)66-55(73)46-29-44-45(30-47(46)56(66)74)52(70)64(51(44)69)36-18-22-39(23-19-36)76-38-20-16-34(17-21-38)59(6,7)8/h16-30,32,48H,31H2,1-15H3.

What are the key properties of 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate?

2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate has a molecular weight of 1041.21 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,5,5-tetramethylhexan-3-yl 3-[3-[6-[4-(4-tert-butylphenoxy)phenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]-2,3-dimethylbutan-2-yl]-5-(1,3,5,7-tetraoxo-2-propan-2-ylpyrrolo[3,4-f]isoindol-6-yl)benzoate is sourced from PubChem (CID 134186877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).