2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione

C67H54F6N2O6 — CID 170028566

IUPAC2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C7(c8ccc9c(c8)C(=O)N(C(C)(CC)CC)C9=O)c8ccccc8-c8ccccc87)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C67H54F6N2O6/c1-7-62(4,5)40-18-28-46(29-19-40)80-47-30-20-41(21-31-47)65(66(68,69)70,67(71,72)73)42-22-32-48(33-23-42)81-49-34-26-45(27-35-49)74-58(76)52-36-24-43(38-54(52)59(74)77)64(56-16-12-10-14-50(56)51-15-11-13-17-57(51)64)44-25-37-53-55(39-44)61(79)75(60(53)78)63(6,8-2)9-3/h10-39H,7-9H2,1-6H3
InChIKeyYYAIPYQQKVPHOU-UHFFFAOYSA-N
MW1097.16 g/mol
LogP16.71
Rot. Bonds14

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione (PubChem CID 170028566) has the molecular formula C67H54F6N2O6 and a molecular weight of 1097.16 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione
PubChem CID170028566
Molecular FormulaC67H54F6N2O6
Molecular Weight1097.16 g/mol
Exact Mass1096.39
IUPAC Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C7(c8ccc9c(c8)C(=O)N(C(C)(CC)CC)C9=O)c8ccccc8-c8ccccc87)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C67H54F6N2O6/c1-7-62(4,5)40-18-28-46(29-19-40)80-47-30-20-41(21-31-47)65(66(68,69)70,67(71,72)73)42-22-32-48(33-23-42)81-49-34-26-45(27-35-49)74-58(76)52-36-24-43(38-54(52)59(74)77)64(56-16-12-10-14-50(56)51-15-11-13-17-57(51)64)44-25-37-53-55(39-44)61(79)75(60(53)78)63(6,8-2)9-3/h10-39H,7-9H2,1-6H3
InChIKeyYYAIPYQQKVPHOU-UHFFFAOYSA-N
XLogP16.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.16
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione (CID 170028566) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione is CCC(C)(C)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N5C(=O)c6ccc(C7(c8ccc9c(c8)C(=O)N(C(C)(CC)CC)C9=O)c8ccccc8-c8ccccc87)cc6C5=O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione?
The InChIKey is YYAIPYQQKVPHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H54F6N2O6/c1-7-62(4,5)40-18-28-46(29-19-40)80-47-30-20-41(21-31-47)65(66(68,69)70,67(71,72)73)42-22-32-48(33-23-42)81-49-34-26-45(27-35-49)74-58(76)52-36-24-43(38-54(52)59(74)77)64(56-16-12-10-14-50(56)51-15-11-13-17-57(51)64)44-25-37-53-55(39-44)61(79)75(60(53)78)63(6,8-2)9-3/h10-39H,7-9H2,1-6H3.
What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione?
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione has a molecular weight of 1097.16 g/mol, XLogP of 16.71, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 170028566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).