5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione

C47H56F6N2O4 — CID 58855100

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C5CCC(CC7CCC(C)CC7)CC5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1
InChIInChI=1S/C47H56F6N2O4/c1-27-3-7-29(8-4-27)23-31-11-17-35(18-12-31)54-41(56)37-21-15-33(25-39(37)43(54)58)45(46(48,49)50,47(51,52)53)34-16-22-38-40(26-34)44(59)55(42(38)57)36-19-13-32(14-20-36)24-30-9-5-28(2)6-10-30/h15-16,21-22,25-32,35-36H,3-14,17-20,23-24H2,1-2H3
InChIKeyHSZQKTNSQVAOOA-UHFFFAOYSA-N
MW826.96 g/mol
LogP11.84
Rot. Bonds8

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione (PubChem CID 58855100) has the molecular formula C47H56F6N2O4 and a molecular weight of 826.96 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione
PubChem CID58855100
Molecular FormulaC47H56F6N2O4
Molecular Weight826.96 g/mol
Exact Mass826.41
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione
SMILESCC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C5CCC(CC7CCC(C)CC7)CC5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1
InChIInChI=1S/C47H56F6N2O4/c1-27-3-7-29(8-4-27)23-31-11-17-35(18-12-31)54-41(56)37-21-15-33(25-39(37)43(54)58)45(46(48,49)50,47(51,52)53)34-16-22-38-40(26-34)44(59)55(42(38)57)36-19-13-32(14-20-36)24-30-9-5-28(2)6-10-30/h15-16,21-22,25-32,35-36H,3-14,17-20,23-24H2,1-2H3
InChIKeyHSZQKTNSQVAOOA-UHFFFAOYSA-N
XLogP11.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione (CID 58855100) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione is CC1CCC(CC2CCC(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C5CCC(CC7CCC(C)CC7)CC5)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)CC2)CC1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione?
The InChIKey is HSZQKTNSQVAOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F6N2O4/c1-27-3-7-29(8-4-27)23-31-11-17-35(18-12-31)54-41(56)37-21-15-33(25-39(37)43(54)58)45(46(48,49)50,47(51,52)53)34-16-22-38-40(26-34)44(59)55(42(38)57)36-19-13-32(14-20-36)24-30-9-5-28(2)6-10-30/h15-16,21-22,25-32,35-36H,3-14,17-20,23-24H2,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione has a molecular weight of 826.96 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 58855100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).