1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate

C98H62F12N6O22 — CID 166049313

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C(c1ccco1)N1C(=O)c2cc(Oc3ccc(Oc4cc(CC5CO5)ccn4)cc3)c3c4c(Oc5ccc(Oc6cc(CC7CO7)ccn6)cc5)cc5c6c(cc(Oc7ccc(Oc8cc(CC9CO9)ccn8)cc7)c(c7c(Oc8ccc(Oc9cc(CC%10CO%10)ccn9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)c1ccco1)C5=O
InChIInChI=1S/C98H62F12N6O22/c99-95(100,101)93(96(102,103)104)137-91(121)85(67-3-1-29-123-67)115-87(117)63-39-69(129-51-5-13-55(14-6-51)133-73-35-47(21-25-111-73)31-59-43-125-59)79-81-71(131-53-9-17-57(18-10-53)135-75-37-49(23-27-113-75)33-61-45-127-61)41-65-78-66(90(120)116(89(65)119)86(68-4-2-30-124-68)92(122)138-94(97(105,106)107)98(108,109)110)42-72(132-54-11-19-58(20-12-54)136-76-38-50(24-28-114-76)34-62-46-128-62)82(84(78)81)80-70(40-64(88(115)118)77(63)83(79)80)130-52-7-15-56(16-8-52)134-74-36-48(22-26-112-74)32-60-44-126-60/h1-30,35-42,59-62,85-86,93-94H,31-34,43-46H2
InChIKeyXOOMCYYQVIUNKA-UHFFFAOYSA-N
MW1903.57 g/mol
LogP21.35
Rot. Bonds32

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate (PubChem CID 166049313) has the molecular formula C98H62F12N6O22 and a molecular weight of 1903.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
PubChem CID166049313
Molecular FormulaC98H62F12N6O22
Molecular Weight1903.57 g/mol
Exact Mass1902.37
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C(c1ccco1)N1C(=O)c2cc(Oc3ccc(Oc4cc(CC5CO5)ccn4)cc3)c3c4c(Oc5ccc(Oc6cc(CC7CO7)ccn6)cc5)cc5c6c(cc(Oc7ccc(Oc8cc(CC9CO9)ccn8)cc7)c(c7c(Oc8ccc(Oc9cc(CC%10CO%10)ccn9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)c1ccco1)C5=O
InChIInChI=1S/C98H62F12N6O22/c99-95(100,101)93(96(102,103)104)137-91(121)85(67-3-1-29-123-67)115-87(117)63-39-69(129-51-5-13-55(14-6-51)133-73-35-47(21-25-111-73)31-59-43-125-59)79-81-71(131-53-9-17-57(18-10-53)135-75-37-49(23-27-113-75)33-61-45-127-61)41-65-78-66(90(120)116(89(65)119)86(68-4-2-30-124-68)92(122)138-94(97(105,106)107)98(108,109)110)42-72(132-54-11-19-58(20-12-54)136-76-38-50(24-28-114-76)34-62-46-128-62)82(84(78)81)80-70(40-64(88(115)118)77(63)83(79)80)130-52-7-15-56(16-8-52)134-74-36-48(22-26-112-74)32-60-44-126-60/h1-30,35-42,59-62,85-86,93-94H,31-34,43-46H2
InChIKeyXOOMCYYQVIUNKA-UHFFFAOYSA-N
XLogP21.35
TPSA329.16 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.57
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate (CID 166049313) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate is O=C(OC(C(F)(F)F)C(F)(F)F)C(c1ccco1)N1C(=O)c2cc(Oc3ccc(Oc4cc(CC5CO5)ccn4)cc3)c3c4c(Oc5ccc(Oc6cc(CC7CO7)ccn6)cc5)cc5c6c(cc(Oc7ccc(Oc8cc(CC9CO9)ccn8)cc7)c(c7c(Oc8ccc(Oc9cc(CC%10CO%10)ccn9)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)c1ccco1)C5=O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
The InChIKey is XOOMCYYQVIUNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H62F12N6O22/c99-95(100,101)93(96(102,103)104)137-91(121)85(67-3-1-29-123-67)115-87(117)63-39-69(129-51-5-13-55(14-6-51)133-73-35-47(21-25-111-73)31-59-43-125-59)79-81-71(131-53-9-17-57(18-10-53)135-75-37-49(23-27-113-75)33-61-45-127-61)41-65-78-66(90(120)116(89(65)119)86(68-4-2-30-124-68)92(122)138-94(97(105,106)107)98(108,109)110)42-72(132-54-11-19-58(20-12-54)136-76-38-50(24-28-114-76)34-62-46-128-62)82(84(78)81)80-70(40-64(88(115)118)77(63)83(79)80)130-52-7-15-56(16-8-52)134-74-36-48(22-26-112-74)32-60-44-126-60/h1-30,35-42,59-62,85-86,93-94H,31-34,43-46H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate has a molecular weight of 1903.57 g/mol, XLogP of 21.35, 32 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(furan-2-yl)-2-[18-[1-(furan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-11,14,22,26-tetrakis[4-[[4-(oxiran-2-ylmethyl)-2-pyridinyl]oxy]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetate is sourced from PubChem (CID 166049313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).