bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate

C70H64F34O4S2 — CID 58027781

IUPACbis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(C)c1cc(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c(OC(=O)c2ccc(C(=O)Oc3c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc(C(C)(C)C)cc3C(C)(C)C)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C70H64F34O4S2/c1-51(2,3)39-31-41(47(35-19-15-13-16-20-35)109-29-27-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)45(43(33-39)53(7,8)9)107-49(105)37-23-25-38(26-24-37)50(106)108-46-42(32-40(52(4,5)6)34-44(46)54(10,11)12)48(36-21-17-14-18-22-36)110-30-28-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-26,31-34,47-48H,27-30H2,1-12H3
InChIKeyCYMGTUUOBCIFQY-UHFFFAOYSA-N
MW1679.34 g/mol
LogP25.76
Rot. Bonds28

About bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate

bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 58027781) has the molecular formula C70H64F34O4S2 and a molecular weight of 1679.34 g/mol. Its IUPAC name is bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID58027781
Molecular FormulaC70H64F34O4S2
Molecular Weight1679.34 g/mol
Exact Mass1678.37
IUPAC Namebis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(C)c1cc(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c(OC(=O)c2ccc(C(=O)Oc3c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc(C(C)(C)C)cc3C(C)(C)C)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C70H64F34O4S2/c1-51(2,3)39-31-41(47(35-19-15-13-16-20-35)109-29-27-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)45(43(33-39)53(7,8)9)107-49(105)37-23-25-38(26-24-37)50(106)108-46-42(32-40(52(4,5)6)34-44(46)54(10,11)12)48(36-21-17-14-18-22-36)110-30-28-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-26,31-34,47-48H,27-30H2,1-12H3
InChIKeyCYMGTUUOBCIFQY-UHFFFAOYSA-N
XLogP25.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001679.34
LogP ≤ 525.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate (CID 58027781) is bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate is CC(C)(C)c1cc(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c(OC(=O)c2ccc(C(=O)Oc3c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc(C(C)(C)C)cc3C(C)(C)C)cc2)c(C(C)(C)C)c1.
What is the InChIKey of bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is CYMGTUUOBCIFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64F34O4S2/c1-51(2,3)39-31-41(47(35-19-15-13-16-20-35)109-29-27-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)45(43(33-39)53(7,8)9)107-49(105)37-23-25-38(26-24-37)50(106)108-46-42(32-40(52(4,5)6)34-44(46)54(10,11)12)48(36-21-17-14-18-22-36)110-30-28-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-26,31-34,47-48H,27-30H2,1-12H3.
What are the key properties of bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate?
bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 1679.34 g/mol, XLogP of 25.76, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-ditert-butyl-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58027781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).