7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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

C104H78F12N2O12 — CID 149389660

IUPAC7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C7=O)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C104H78F12N2O12/c1-97(2,3)55-19-35-67(36-20-55)127-79-51-71-83-72(94(120)117(93(71)119)91-75(123-63-43-27-59(28-44-63)101(105,106)107)15-13-16-76(91)124-64-45-29-60(30-46-64)102(108,109)110)53-81(129-69-39-23-57(24-40-69)99(7,8)9)87-88-82(130-70-41-25-58(26-42-70)100(10,11)12)54-74-84-73(52-80(86(90(84)88)85(79)89(83)87)128-68-37-21-56(22-38-68)98(4,5)6)95(121)118(96(74)122)92-77(125-65-47-31-61(32-48-65)103(111,112)113)17-14-18-78(92)126-66-49-33-62(34-50-66)104(114,115)116/h13-54H,1-12H3
InChIKeyYNGSKBAVRQCLAB-UHFFFAOYSA-N
MW1775.75 g/mol
LogP30.94
Rot. Bonds18

About 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 149389660) has the molecular formula C104H78F12N2O12 and a molecular weight of 1775.75 g/mol. Its IUPAC name is 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 CID149389660
Molecular FormulaC104H78F12N2O12
Molecular Weight1775.75 g/mol
Exact Mass1774.54
IUPAC Name7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C7=O)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C104H78F12N2O12/c1-97(2,3)55-19-35-67(36-20-55)127-79-51-71-83-72(94(120)117(93(71)119)91-75(123-63-43-27-59(28-44-63)101(105,106)107)15-13-16-76(91)124-64-45-29-60(30-46-64)102(108,109)110)53-81(129-69-39-23-57(24-40-69)99(7,8)9)87-88-82(130-70-41-25-58(26-42-70)100(10,11)12)54-74-84-73(52-80(86(90(84)88)85(79)89(83)87)128-68-37-21-56(22-38-68)98(4,5)6)95(121)118(96(74)122)92-77(125-65-47-31-61(32-48-65)103(111,112)113)17-14-18-78(92)126-66-49-33-62(34-50-66)104(114,115)116/h13-54H,1-12H3
InChIKeyYNGSKBAVRQCLAB-UHFFFAOYSA-N
XLogP30.94
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001775.75
LogP ≤ 530.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 149389660) is 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C7=O)C(=O)N(c2c(Oc4ccc(C(F)(F)F)cc4)cccc2Oc2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 YNGSKBAVRQCLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H78F12N2O12/c1-97(2,3)55-19-35-67(36-20-55)127-79-51-71-83-72(94(120)117(93(71)119)91-75(123-63-43-27-59(28-44-63)101(105,106)107)15-13-16-76(91)124-64-45-29-60(30-46-64)102(108,109)110)53-81(129-69-39-23-57(24-40-69)99(7,8)9)87-88-82(130-70-41-25-58(26-42-70)100(10,11)12)54-74-84-73(52-80(86(90(84)88)85(79)89(83)87)128-68-37-21-56(22-38-68)98(4,5)6)95(121)118(96(74)122)92-77(125-65-47-31-61(32-48-65)103(111,112)113)17-14-18-78(92)126-66-49-33-62(34-50-66)104(114,115)116/h13-54H,1-12H3.
What are the key properties of 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 1775.75 g/mol, XLogP of 30.94, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-bis[4-(trifluoromethyl)phenoxy]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 149389660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).