1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate

C94H86F12N2O24 — CID 166049233

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate
SMILESC=CC(=O)OCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCOC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCOC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCOC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C7=O)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C3=O)cc1
InChIInChI=1S/C94H86F12N2O24/c1-9-51(7)81(87(117)131-89(91(95,96)97)92(98,99)100)107-83(113)61-47-65(127-57-23-15-53(16-24-57)31-35-119-39-43-123-69(109)11-3)75-77-67(129-59-27-19-55(20-28-59)33-37-121-41-45-125-71(111)13-5)49-63-74-64(86(116)108(85(63)115)82(52(8)10-2)88(118)132-90(93(101,102)103)94(104,105)106)50-68(130-60-29-21-56(22-30-60)34-38-122-42-46-126-72(112)14-6)78(80(74)77)76-66(48-62(84(107)114)73(61)79(75)76)128-58-25-17-54(18-26-58)32-36-120-40-44-124-70(110)12-4/h11-30,47-52,81-82,89-90H,3-6,9-10,31-46H2,1-2,7-8H3
InChIKeyBKRMURBKYOYNML-UHFFFAOYSA-N
MW1855.69 g/mol
LogP18.15
Rot. Bonds46

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate (PubChem CID 166049233) has the molecular formula C94H86F12N2O24 and a molecular weight of 1855.69 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate
PubChem CID166049233
Molecular FormulaC94H86F12N2O24
Molecular Weight1855.69 g/mol
Exact Mass1854.54
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate
SMILESC=CC(=O)OCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCOC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCOC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCOC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C7=O)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C3=O)cc1
InChIInChI=1S/C94H86F12N2O24/c1-9-51(7)81(87(117)131-89(91(95,96)97)92(98,99)100)107-83(113)61-47-65(127-57-23-15-53(16-24-57)31-35-119-39-43-123-69(109)11-3)75-77-67(129-59-27-19-55(20-28-59)33-37-121-41-45-125-71(111)13-5)49-63-74-64(86(116)108(85(63)115)82(52(8)10-2)88(118)132-90(93(101,102)103)94(104,105)106)50-68(130-60-29-21-56(22-30-60)34-38-122-42-46-126-72(112)14-6)78(80(74)77)76-66(48-62(84(107)114)73(61)79(75)76)128-58-25-17-54(18-26-58)32-36-120-40-44-124-70(110)12-4/h11-30,47-52,81-82,89-90H,3-6,9-10,31-46H2,1-2,7-8H3
InChIKeyBKRMURBKYOYNML-UHFFFAOYSA-N
XLogP18.15
TPSA306.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.69
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate 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-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate (CID 166049233) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate is C=CC(=O)OCCOCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOCCOC(=O)C=C)cc5)c5c6c(Oc7ccc(CCOCCOC(=O)C=C)cc7)cc7c8c(cc(Oc9ccc(CCOCCOC(=O)C=C)cc9)c(c2c45)c86)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C7=O)C(=O)N(C(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)CC)C3=O)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate?
The InChIKey is BKRMURBKYOYNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H86F12N2O24/c1-9-51(7)81(87(117)131-89(91(95,96)97)92(98,99)100)107-83(113)61-47-65(127-57-23-15-53(16-24-57)31-35-119-39-43-123-69(109)11-3)75-77-67(129-59-27-19-55(20-28-59)33-37-121-41-45-125-71(111)13-5)49-63-74-64(86(116)108(85(63)115)82(52(8)10-2)88(118)132-90(93(101,102)103)94(104,105)106)50-68(130-60-29-21-56(22-30-60)34-38-122-42-46-126-72(112)14-6)78(80(74)77)76-66(48-62(84(107)114)73(61)79(75)76)128-58-25-17-54(18-26-58)32-36-120-40-44-124-70(110)12-4/h11-30,47-52,81-82,89-90H,3-6,9-10,31-46H2,1-2,7-8H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate has a molecular weight of 1855.69 g/mol, XLogP of 18.15, 46 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-methyl-1-oxopentan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[2-(2-prop-2-enoyloxyethoxy)ethyl]phenoxy]-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]-3-methylpentanoate is sourced from PubChem (CID 166049233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).