tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate

C72H54F54O6S6 — CID 58027768

IUPACtris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OC(=O)c1cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C72H54F54O6S6/c1-31-16-34(25-133-10-4-49(73,74)55(85,86)61(97,98)67(109,110)111)19-40(28-136-13-7-52(79,80)58(91,92)64(103,104)70(118,119)120)43(31)130-46(127)37-22-38(47(128)131-44-32(2)17-35(26-134-11-5-50(75,76)56(87,88)62(99,100)68(112,113)114)20-41(44)29-137-14-8-53(81,82)59(93,94)65(105,106)71(121,122)123)24-39(23-37)48(129)132-45-33(3)18-36(27-135-12-6-51(77,78)57(89,90)63(101,102)69(115,116)117)21-42(45)30-138-15-9-54(83,84)60(95,96)66(107,108)72(124,125)126/h16-24H,4-15,25-30H2,1-3H3
InChIKeyYAGZUPWHVGNXAP-UHFFFAOYSA-N
MW2233.51 g/mol
LogP30.82
Rot. Bonds48

About tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate

tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate (PubChem CID 58027768) has the molecular formula C72H54F54O6S6 and a molecular weight of 2233.51 g/mol. Its IUPAC name is tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate
PubChem CID58027768
Molecular FormulaC72H54F54O6S6
Molecular Weight2233.51 g/mol
Exact Mass2232.14
IUPAC Nametris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OC(=O)c1cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C72H54F54O6S6/c1-31-16-34(25-133-10-4-49(73,74)55(85,86)61(97,98)67(109,110)111)19-40(28-136-13-7-52(79,80)58(91,92)64(103,104)70(118,119)120)43(31)130-46(127)37-22-38(47(128)131-44-32(2)17-35(26-134-11-5-50(75,76)56(87,88)62(99,100)68(112,113)114)20-41(44)29-137-14-8-53(81,82)59(93,94)65(105,106)71(121,122)123)24-39(23-37)48(129)132-45-33(3)18-36(27-135-12-6-51(77,78)57(89,90)63(101,102)69(115,116)117)21-42(45)30-138-15-9-54(83,84)60(95,96)66(107,108)72(124,125)126/h16-24H,4-15,25-30H2,1-3H3
InChIKeyYAGZUPWHVGNXAP-UHFFFAOYSA-N
XLogP30.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002233.51
LogP ≤ 530.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate (CID 58027768) is tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OC(=O)c1cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate?
The InChIKey is YAGZUPWHVGNXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54F54O6S6/c1-31-16-34(25-133-10-4-49(73,74)55(85,86)61(97,98)67(109,110)111)19-40(28-136-13-7-52(79,80)58(91,92)64(103,104)70(118,119)120)43(31)130-46(127)37-22-38(47(128)131-44-32(2)17-35(26-134-11-5-50(75,76)56(87,88)62(99,100)68(112,113)114)20-41(44)29-137-14-8-53(81,82)59(93,94)65(105,106)71(121,122)123)24-39(23-37)48(129)132-45-33(3)18-36(27-135-12-6-51(77,78)57(89,90)63(101,102)69(115,116)117)21-42(45)30-138-15-9-54(83,84)60(95,96)66(107,108)72(124,125)126/h16-24H,4-15,25-30H2,1-3H3.
What are the key properties of tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate?
tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate has a molecular weight of 2233.51 g/mol, XLogP of 30.82, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)phenyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 58027768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).