2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C107H116N4O10 — CID 102215312

IUPAC2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)c1ccc(C(c2ccc(OCCCCCn3c(=O)c4cc5c(=O)n(CCCCCn6c(=O)c7cc8c(=O)n(CCCCCOc9ccc(C(c%10ccc(C(C)C)cc%10)(c%10ccc(C(C)(C)C)cc%10)c%10ccc(C(C)(C)C)cc%10)cc9)c(=O)c8cc7c6=O)c(=O)c5cc4c3=O)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C107H116N4O10/c1-68(2)70-26-30-76(31-27-70)106(78-42-34-72(35-43-78)102(5,6)7,79-44-36-73(37-45-79)103(8,9)10)82-50-54-84(55-51-82)120-62-24-18-22-60-110-98(116)90-64-86-87(65-91(90)99(110)117)95(113)108(94(86)112)58-20-17-21-59-109-96(114)88-66-92-93(67-89(88)97(109)115)101(119)111(100(92)118)61-23-19-25-63-121-85-56-52-83(53-57-85)107(77-32-28-71(29-33-77)69(3)4,80-46-38-74(39-47-80)104(11,12)13)81-48-40-75(41-49-81)105(14,15)16/h26-57,64-69H,17-25,58-63H2,1-16H3
InChIKeyMDQXTRSMNZLMDV-UHFFFAOYSA-N
MW1618.12 g/mol
LogP20.71
Rot. Bonds30

About 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 102215312) has the molecular formula C107H116N4O10 and a molecular weight of 1618.12 g/mol. Its IUPAC name is 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID102215312
Molecular FormulaC107H116N4O10
Molecular Weight1618.12 g/mol
Exact Mass1616.87
IUPAC Name2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC(C)c1ccc(C(c2ccc(OCCCCCn3c(=O)c4cc5c(=O)n(CCCCCn6c(=O)c7cc8c(=O)n(CCCCCOc9ccc(C(c%10ccc(C(C)C)cc%10)(c%10ccc(C(C)(C)C)cc%10)c%10ccc(C(C)(C)C)cc%10)cc9)c(=O)c8cc7c6=O)c(=O)c5cc4c3=O)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C107H116N4O10/c1-68(2)70-26-30-76(31-27-70)106(78-42-34-72(35-43-78)102(5,6)7,79-44-36-73(37-45-79)103(8,9)10)82-50-54-84(55-51-82)120-62-24-18-22-60-110-98(116)90-64-86-87(65-91(90)99(110)117)95(113)108(94(86)112)58-20-17-21-59-109-96(114)88-66-92-93(67-89(88)97(109)115)101(119)111(100(92)118)61-23-19-25-63-121-85-56-52-83(53-57-85)107(77-32-28-71(29-33-77)69(3)4,80-46-38-74(39-47-80)104(11,12)13)81-48-40-75(41-49-81)105(14,15)16/h26-57,64-69H,17-25,58-63H2,1-16H3
InChIKeyMDQXTRSMNZLMDV-UHFFFAOYSA-N
XLogP20.71
TPSA174.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.12
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
2,6-Bis-{6-[ethyl-(2-methoxybenzyl)amino]hexyl}pyrrolo[3,4-f]isoindole-1,3,5,7-tetraone
CID 25150453
2-Ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl)phenoxy]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129767
Bpi-P-omeph
CID 162341978
2-[[3,5-Bis[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 4199335
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422088
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422090
8-[4-[4-[2-[4-[4-(2,6-Dimethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-8-yl)oxy-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 87923202
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
Methyl 2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate;(4-methylphenyl) 2-[4-[4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 91461561
2-[4-[4-[2-[4-[2-Cyclohexyl-4-[2-[3-cyclohexyl-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]phenoxy]-3-methylphenyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]phenoxy]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 117982158

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 102215312) is 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(C)c1ccc(C(c2ccc(OCCCCCn3c(=O)c4cc5c(=O)n(CCCCCn6c(=O)c7cc8c(=O)n(CCCCCOc9ccc(C(c%10ccc(C(C)C)cc%10)(c%10ccc(C(C)(C)C)cc%10)c%10ccc(C(C)(C)C)cc%10)cc9)c(=O)c8cc7c6=O)c(=O)c5cc4c3=O)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MDQXTRSMNZLMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H116N4O10/c1-68(2)70-26-30-76(31-27-70)106(78-42-34-72(35-43-78)102(5,6)7,79-44-36-73(37-45-79)103(8,9)10)82-50-54-84(55-51-82)120-62-24-18-22-60-110-98(116)90-64-86-87(65-91(90)99(110)117)95(113)108(94(86)112)58-20-17-21-59-109-96(114)88-66-92-93(67-89(88)97(109)115)101(119)111(100(92)118)61-23-19-25-63-121-85-56-52-83(53-57-85)107(77-32-28-71(29-33-77)69(3)4,80-46-38-74(39-47-80)104(11,12)13)81-48-40-75(41-49-81)105(14,15)16/h26-57,64-69H,17-25,58-63H2,1-16H3.
What are the key properties of 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1618.12 g/mol, XLogP of 20.71, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-6-[5-[2-[5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 102215312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).