6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C67H87F3N2O6 — CID 91148475

IUPAC6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCC(C)(CC)c1cc(C(C)(c2ccc(OCCCCCCCCC3C=CC=CC3)c(-n3c(=O)c4cc5c(=O)n(C(C)(CC)CCC)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1OCCCCCCCCC1C=CC=CC1
InChIInChI=1S/C67H87F3N2O6/c1-8-40-64(5,10-3)56-44-50(36-38-58(56)77-42-28-18-14-12-16-22-30-48-32-24-20-25-33-48)66(7,67(68,69)70)51-37-39-59(78-43-29-19-15-13-17-23-31-49-34-26-21-27-35-49)57(45-51)71-60(73)52-46-54-55(47-53(52)61(71)74)63(76)72(62(54)75)65(6,11-4)41-9-2/h20-21,24-27,32,34,36-39,44-49H,8-19,22-23,28-31,33,35,40-43H2,1-7H3
InChIKeyRIOJNZJXLNOSFA-UHFFFAOYSA-N
MW1073.43 g/mol
LogP16.65
Rot. Bonds31

About 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 91148475) has the molecular formula C67H87F3N2O6 and a molecular weight of 1073.43 g/mol. Its IUPAC name is 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID91148475
Molecular FormulaC67H87F3N2O6
Molecular Weight1073.43 g/mol
Exact Mass1072.65
IUPAC Name6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCC(C)(CC)c1cc(C(C)(c2ccc(OCCCCCCCCC3C=CC=CC3)c(-n3c(=O)c4cc5c(=O)n(C(C)(CC)CCC)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1OCCCCCCCCC1C=CC=CC1
InChIInChI=1S/C67H87F3N2O6/c1-8-40-64(5,10-3)56-44-50(36-38-58(56)77-42-28-18-14-12-16-22-30-48-32-24-20-25-33-48)66(7,67(68,69)70)51-37-39-59(78-43-29-19-15-13-17-23-31-49-34-26-21-27-35-49)57(45-51)71-60(73)52-46-54-55(47-53(52)61(71)74)63(76)72(62(54)75)65(6,11-4)41-9-2/h20-21,24-27,32,34,36-39,44-49H,8-19,22-23,28-31,33,35,40-43H2,1-7H3
InChIKeyRIOJNZJXLNOSFA-UHFFFAOYSA-N
XLogP16.65
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.43
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 91148475) is 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCC(C)(CC)c1cc(C(C)(c2ccc(OCCCCCCCCC3C=CC=CC3)c(-n3c(=O)c4cc5c(=O)n(C(C)(CC)CCC)c(=O)c5cc4c3=O)c2)C(F)(F)F)ccc1OCCCCCCCCC1C=CC=CC1.
What is the InChIKey of 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is RIOJNZJXLNOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H87F3N2O6/c1-8-40-64(5,10-3)56-44-50(36-38-58(56)77-42-28-18-14-12-16-22-30-48-32-24-20-25-33-48)66(7,67(68,69)70)51-37-39-59(78-43-29-19-15-13-17-23-31-49-34-26-21-27-35-49)57(45-51)71-60(73)52-46-54-55(47-53(52)61(71)74)63(76)72(62(54)75)65(6,11-4)41-9-2/h20-21,24-27,32,34,36-39,44-49H,8-19,22-23,28-31,33,35,40-43H2,1-7H3.
What are the key properties of 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1073.43 g/mol, XLogP of 16.65, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(8-cyclohexa-2,4-dien-1-yloctoxy)-5-[2-[4-(8-cyclohexa-2,4-dien-1-yloctoxy)-3-(3-methylhexan-3-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-2-(3-methylhexan-3-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 91148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).