7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone

C200H178F18N4O26 — CID 163533310

IUPAC7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(OCC(CC)CCCC)cc(OCC(CC)CCCC)cc2OCC(CC)CCCC)C6=O)c(OCC(CC)CCCC)c1.Cc1cc(Oc2cccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(Oc3cc(C)cc(C(F)(F)F)c3)cccc2Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C6=O)cc(C(F)(F)F)c1
InChIInChI=1S/C108H130N2O14.C92H48F18N2O12/c1-13-25-43-71(19-7)65-115-81-57-91(117-67-73(21-9)45-27-15-3)103(92(58-81)118-68-74(22-10)46-28-16-4)109-105(111)83-61-87(121-77-49-35-31-36-50-77)97-99-89(123-79-53-39-33-40-54-79)63-85-96-86(64-90(124-80-55-41-34-42-56-80)100(102(96)99)98-88(122-78-51-37-32-38-52-78)62-84(106(109)112)95(83)101(97)98)108(114)110(107(85)113)104-93(119-69-75(23-11)47-29-17-5)59-82(116-66-72(20-8)44-26-14-2)60-94(104)120-70-76(24-12)48-30-18-6;1-45-29-47(87(93,94)95)35-57(31-45)121-65-25-15-27-67(123-59-37-49(89(99,100)101)33-50(38-59)90(102,103)104)81(65)111-83(113)61-41-69(117-53-17-7-3-8-18-53)75-77-71(119-55-21-11-5-12-22-55)43-63-74-64(44-72(120-56-23-13-6-14-24-56)78(80(74)77)76-70(118-54-19-9-4-10-20-54)42-62(84(111)114)73(61)79(75)76)86(116)112(85(63)115)82-66(122-58-32-46(2)30-48(36-58)88(96,97)98)26-16-28-68(82)124-60-39-51(91(105,106)107)34-52(40-60)92(108,109)110/h31-42,49-64,71-76H,13-30,43-48,65-70H2,1-12H3;3-44H,1-2H3
InChIKeyDUUYSORAJAUWGY-UHFFFAOYSA-N
MW3395.59 g/mol
LogP58.49
Rot. Bonds70

About 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone

7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone (PubChem CID 163533310) has the molecular formula C200H178F18N4O26 and a molecular weight of 3395.59 g/mol. Its IUPAC name is 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone
PubChem CID163533310
Molecular FormulaC200H178F18N4O26
Molecular Weight3395.59 g/mol
Exact Mass3393.24
IUPAC Name7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(OCC(CC)CCCC)cc(OCC(CC)CCCC)cc2OCC(CC)CCCC)C6=O)c(OCC(CC)CCCC)c1.Cc1cc(Oc2cccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(Oc3cc(C)cc(C(F)(F)F)c3)cccc2Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C6=O)cc(C(F)(F)F)c1
InChIInChI=1S/C108H130N2O14.C92H48F18N2O12/c1-13-25-43-71(19-7)65-115-81-57-91(117-67-73(21-9)45-27-15-3)103(92(58-81)118-68-74(22-10)46-28-16-4)109-105(111)83-61-87(121-77-49-35-31-36-50-77)97-99-89(123-79-53-39-33-40-54-79)63-85-96-86(64-90(124-80-55-41-34-42-56-80)100(102(96)99)98-88(122-78-51-37-32-38-52-78)62-84(106(109)112)95(83)101(97)98)108(114)110(107(85)113)104-93(119-69-75(23-11)47-29-17-5)59-82(116-66-72(20-8)44-26-14-2)60-94(104)120-70-76(24-12)48-30-18-6;1-45-29-47(87(93,94)95)35-57(31-45)121-65-25-15-27-67(123-59-37-49(89(99,100)101)33-50(38-59)90(102,103)104)81(65)111-83(113)61-41-69(117-53-17-7-3-8-18-53)75-77-71(119-55-21-11-5-12-22-55)43-63-74-64(44-72(120-56-23-13-6-14-24-56)78(80(74)77)76-70(118-54-19-9-4-10-20-54)42-62(84(111)114)73(61)79(75)76)86(116)112(85(63)115)82-66(122-58-32-46(2)30-48(36-58)88(96,97)98)26-16-28-68(82)124-60-39-51(91(105,106)107)34-52(40-60)92(108,109)110/h31-42,49-64,71-76H,13-30,43-48,65-70H2,1-12H3;3-44H,1-2H3
InChIKeyDUUYSORAJAUWGY-UHFFFAOYSA-N
XLogP58.49
TPSA315.66 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds70
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003395.59
LogP ≤ 558.49
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'}

Analyze 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone (CID 163533310) is 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone is CCCCC(CC)COc1cc(OCC(CC)CCCC)c(N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(OCC(CC)CCCC)cc(OCC(CC)CCCC)cc2OCC(CC)CCCC)C6=O)c(OCC(CC)CCCC)c1.Cc1cc(Oc2cccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2N2C(=O)c3cc(Oc4ccccc4)c4c5c(Oc6ccccc6)cc6c7c(cc(Oc8ccccc8)c(c8c(Oc9ccccc9)cc(c3c48)C2=O)c75)C(=O)N(c2c(Oc3cc(C)cc(C(F)(F)F)c3)cccc2Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C6=O)cc(C(F)(F)F)c1.
What is the InChIKey of 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone?
The InChIKey is DUUYSORAJAUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H130N2O14.C92H48F18N2O12/c1-13-25-43-71(19-7)65-115-81-57-91(117-67-73(21-9)45-27-15-3)103(92(58-81)118-68-74(22-10)46-28-16-4)109-105(111)83-61-87(121-77-49-35-31-36-50-77)97-99-89(123-79-53-39-33-40-54-79)63-85-96-86(64-90(124-80-55-41-34-42-56-80)100(102(96)99)98-88(122-78-51-37-32-38-52-78)62-84(106(109)112)95(83)101(97)98)108(114)110(107(85)113)104-93(119-69-75(23-11)47-29-17-5)59-82(116-66-72(20-8)44-26-14-2)60-94(104)120-70-76(24-12)48-30-18-6;1-45-29-47(87(93,94)95)35-57(31-45)121-65-25-15-27-67(123-59-37-49(89(99,100)101)33-50(38-59)90(102,103)104)81(65)111-83(113)61-41-69(117-53-17-7-3-8-18-53)75-77-71(119-55-21-11-5-12-22-55)43-63-74-64(44-72(120-56-23-13-6-14-24-56)78(80(74)77)76-70(118-54-19-9-4-10-20-54)42-62(84(111)114)73(61)79(75)76)86(116)112(85(63)115)82-66(122-58-32-46(2)30-48(36-58)88(96,97)98)26-16-28-68(82)124-60-39-51(91(105,106)107)34-52(40-60)92(108,109)110/h31-42,49-64,71-76H,13-30,43-48,65-70H2,1-12H3;3-44H,1-2H3.
What are the key properties of 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone?
7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone has a molecular weight of 3395.59 g/mol, XLogP of 58.49, 70 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2-[3,5-bis(trifluoromethyl)phenoxy]-6-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetraphenoxy-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-decaene-6,8,17,19-tetrone;11,14,22,26-tetraphenoxy-7,18-bis[2,4,6-tris(2-ethylhexoxy)phenyl]-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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 163533310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).