4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 88864522

IUPAC4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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
SMILESCCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(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)c3ccccc3)cc2)c(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)c1
InChIInChI=1S/C70H64F34O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)109-31-29-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)107-53(105)42-25-27-43(28-26-42)54(106)108-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)110-32-30-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3
InChIKeyPIOVULQQKCPYNG-UHFFFAOYSA-N
MW1679.34 g/mol
LogP26.28
Rot. Bonds38

About 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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

4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 88864522) has the molecular formula C70H64F34O4S2 and a molecular weight of 1679.34 g/mol. Its IUPAC name is 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 Name4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 CID88864522
Molecular FormulaC70H64F34O4S2
Molecular Weight1679.34 g/mol
Exact Mass1678.37
IUPAC Name4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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
SMILESCCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(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)c3ccccc3)cc2)c(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)c1
InChIInChI=1S/C70H64F34O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)109-31-29-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)107-53(105)42-25-27-43(28-26-42)54(106)108-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)110-32-30-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3
InChIKeyPIOVULQQKCPYNG-UHFFFAOYSA-N
XLogP26.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001679.34
LogP ≤ 526.28
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'}

Analyze 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 88864522) is 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 CCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(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)c3ccccc3)cc2)c(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)c1.
What is the InChIKey of 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 PIOVULQQKCPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64F34O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)109-31-29-55(71,72)57(75,76)59(79,80)61(83,84)63(87,88)65(91,92)67(95,96)69(99,100)101)107-53(105)42-25-27-43(28-26-42)54(106)108-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)110-32-30-56(73,74)58(77,78)60(81,82)62(85,86)64(89,90)66(93,94)68(97,98)70(102,103)104/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3.
What are the key properties of 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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?
4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 26.28, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,4-di(butan-2-yl)-6-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl(phenyl)methyl]phenyl] 1-O-[2,4-dibutyl-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 88864522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).