7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone

C114H126N2O8 — CID 59444924

IUPAC7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1c(C(C)C)cccc1C(C)C)C7=O
InChIInChI=1S/C114H126N2O8/c1-63(2)75-31-29-32-76(64(3)4)101(75)115-103(117)83-55-87(121-71-43-35-67(36-44-71)111(21,22)59-107(9,10)11)95-79-51-53-81-92-82(54-52-80(91(79)92)96-88(56-84(104(115)118)93(83)99(95)96)122-72-45-37-68(38-46-72)112(23,24)60-108(12,13)14)98-90(124-74-49-41-70(42-50-74)114(27,28)62-110(18,19)20)58-86-94-85(105(119)116(106(86)120)102-77(65(5)6)33-30-34-78(102)66(7)8)57-89(97(81)100(94)98)123-73-47-39-69(40-48-73)113(25,26)61-109(15,16)17/h29-58,63-66H,59-62H2,1-28H3
InChIKeyBIIWGRBYZJSLDO-UHFFFAOYSA-N
MW1652.27 g/mol
LogP32.75
Rot. Bonds22

About 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone

7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone (PubChem CID 59444924) has the molecular formula C114H126N2O8 and a molecular weight of 1652.27 g/mol. Its IUPAC name is 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone.

Molecular Properties

Compound Name7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
PubChem CID59444924
Molecular FormulaC114H126N2O8
Molecular Weight1652.27 g/mol
Exact Mass1650.95
IUPAC Name7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1c(C(C)C)cccc1C(C)C)C7=O
InChIInChI=1S/C114H126N2O8/c1-63(2)75-31-29-32-76(64(3)4)101(75)115-103(117)83-55-87(121-71-43-35-67(36-44-71)111(21,22)59-107(9,10)11)95-79-51-53-81-92-82(54-52-80(91(79)92)96-88(56-84(104(115)118)93(83)99(95)96)122-72-45-37-68(38-46-72)112(23,24)60-108(12,13)14)98-90(124-74-49-41-70(42-50-74)114(27,28)62-110(18,19)20)58-86-94-85(105(119)116(106(86)120)102-77(65(5)6)33-30-34-78(102)66(7)8)57-89(97(81)100(94)98)123-73-47-39-69(40-48-73)113(25,26)61-109(15,16)17/h29-58,63-66H,59-62H2,1-28H3
InChIKeyBIIWGRBYZJSLDO-UHFFFAOYSA-N
XLogP32.75
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001652.27
LogP ≤ 532.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?
The IUPAC name of 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone (CID 59444924) is 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone.
What is the SMILES notation for 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?
The canonical SMILES for 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1c(C(C)C)cccc1C(C)C)C7=O.
What is the InChIKey of 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?
The InChIKey is BIIWGRBYZJSLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H126N2O8/c1-63(2)75-31-29-32-76(64(3)4)101(75)115-103(117)83-55-87(121-71-43-35-67(36-44-71)111(21,22)59-107(9,10)11)95-79-51-53-81-92-82(54-52-80(91(79)92)96-88(56-84(104(115)118)93(83)99(95)96)122-72-45-37-68(38-46-72)112(23,24)60-108(12,13)14)98-90(124-74-49-41-70(42-50-74)114(27,28)62-110(18,19)20)58-86-94-85(105(119)116(106(86)120)102-77(65(5)6)33-30-34-78(102)66(7)8)57-89(97(81)100(94)98)123-73-47-39-69(40-48-73)113(25,26)61-109(15,16)17/h29-58,63-66H,59-62H2,1-28H3.
What are the key properties of 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?
7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone has a molecular weight of 1652.27 g/mol, XLogP of 32.75, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis[2,6-di(propan-2-yl)phenyl]-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone is sourced from PubChem (CID 59444924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).