5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione

C51H35F9N2O8S — CID 90180821

IUPAC5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione
SMILESCc1cc(C2(c3cc(C)c(N4C(=O)c5ccc(S(=O)(=O)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c(C(O)(C(F)(F)F)C(F)(F)F)c3)c3ccccc3-c3ccccc32)cc(C(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C51H35F9N2O8S/c1-24-18-27(20-39(26(24)3)46(4,67)49(52,53)54)47(37-12-8-6-10-31(37)32-11-7-9-13-38(32)47)28-19-25(2)41(40(21-28)48(68,50(55,56)57)51(58,59)60)62-44(65)34-17-15-30(23-36(34)45(62)66)71(69,70)29-14-16-33-35(22-29)43(64)61(5)42(33)63/h6-23,67-68H,1-5H3
InChIKeyLIDWTWPHEMKVIW-UHFFFAOYSA-N
MW1006.90 g/mol
LogP9.92
Rot. Bonds7

About 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione

5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione (PubChem CID 90180821) has the molecular formula C51H35F9N2O8S and a molecular weight of 1006.90 g/mol. Its IUPAC name is 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione
PubChem CID90180821
Molecular FormulaC51H35F9N2O8S
Molecular Weight1006.90 g/mol
Exact Mass1006.20
IUPAC Name5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione
SMILESCc1cc(C2(c3cc(C)c(N4C(=O)c5ccc(S(=O)(=O)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c(C(O)(C(F)(F)F)C(F)(F)F)c3)c3ccccc3-c3ccccc32)cc(C(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C51H35F9N2O8S/c1-24-18-27(20-39(26(24)3)46(4,67)49(52,53)54)47(37-12-8-6-10-31(37)32-11-7-9-13-38(32)47)28-19-25(2)41(40(21-28)48(68,50(55,56)57)51(58,59)60)62-44(65)34-17-15-30(23-36(34)45(62)66)71(69,70)29-14-16-33-35(22-29)43(64)61(5)42(33)63/h6-23,67-68H,1-5H3
InChIKeyLIDWTWPHEMKVIW-UHFFFAOYSA-N
XLogP9.92
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.90
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione (CID 90180821) is 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione is Cc1cc(C2(c3cc(C)c(N4C(=O)c5ccc(S(=O)(=O)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c(C(O)(C(F)(F)F)C(F)(F)F)c3)c3ccccc3-c3ccccc32)cc(C(C)(O)C(F)(F)F)c1C.
What is the InChIKey of 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?
The InChIKey is LIDWTWPHEMKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35F9N2O8S/c1-24-18-27(20-39(26(24)3)46(4,67)49(52,53)54)47(37-12-8-6-10-31(37)32-11-7-9-13-38(32)47)28-19-25(2)41(40(21-28)48(68,50(55,56)57)51(58,59)60)62-44(65)34-17-15-30(23-36(34)45(62)66)71(69,70)29-14-16-33-35(22-29)43(64)61(5)42(33)63/h6-23,67-68H,1-5H3.
What are the key properties of 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione?
5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione has a molecular weight of 1006.90 g/mol, XLogP of 9.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[9-[3,4-dimethyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]fluoren-9-yl]-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-6-methylphenyl]-1,3-dioxoisoindol-5-yl]sulfonyl-2-methylisoindole-1,3-dione is sourced from PubChem (CID 90180821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).