2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid

C102H104N2O10 — CID 88859833

IUPAC2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid
SMILESC=C(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(/C(C)=C/C(C)(C)C)cc5)c5c6ccc7c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)c(c%11ccc(c2c45)c6c7%11)c%108)C(=O)N(c2c(C(C)C)cccc2C(C)C)C9=O)C(=O)N(CC(=O)O)C3=O)cc1
InChIInChI=1S/C102H104N2O10/c1-55(2)50-100(17,18)60-28-36-64(37-29-60)112-78-47-74-84-73(93(107)103(94(74)108)52-81(105)106)46-77(111-63-34-26-59(27-35-63)58(7)51-97(8,9)10)86-69-42-44-71-83-72(45-43-70(82(69)83)87(78)90(84)86)89-80(114-66-40-32-62(33-41-66)102(21,22)54-99(14,15)16)49-76-85-75(95(109)104(96(76)110)92-67(56(3)4)24-23-25-68(92)57(5)6)48-79(88(71)91(85)89)113-65-38-30-61(31-39-65)101(19,20)53-98(11,12)13/h23-49,51,56-57H,1,50,52-54H2,2-22H3,(H,105,106)/b58-51+
InChIKeyVFZGZSDNLLJCII-NAEAQWPLSA-N
MW1517.96 g/mol
LogP27.65
Rot. Bonds21

About 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid

2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid (PubChem CID 88859833) has the molecular formula C102H104N2O10 and a molecular weight of 1517.96 g/mol. Its IUPAC name is 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid
PubChem CID88859833
Molecular FormulaC102H104N2O10
Molecular Weight1517.96 g/mol
Exact Mass1516.77
IUPAC Name2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid
SMILESC=C(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(/C(C)=C/C(C)(C)C)cc5)c5c6ccc7c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)c(c%11ccc(c2c45)c6c7%11)c%108)C(=O)N(c2c(C(C)C)cccc2C(C)C)C9=O)C(=O)N(CC(=O)O)C3=O)cc1
InChIInChI=1S/C102H104N2O10/c1-55(2)50-100(17,18)60-28-36-64(37-29-60)112-78-47-74-84-73(93(107)103(94(74)108)52-81(105)106)46-77(111-63-34-26-59(27-35-63)58(7)51-97(8,9)10)86-69-42-44-71-83-72(45-43-70(82(69)83)87(78)90(84)86)89-80(114-66-40-32-62(33-41-66)102(21,22)54-99(14,15)16)49-76-85-75(95(109)104(96(76)110)92-67(56(3)4)24-23-25-68(92)57(5)6)48-79(88(71)91(85)89)113-65-38-30-61(31-39-65)101(19,20)53-98(11,12)13/h23-49,51,56-57H,1,50,52-54H2,2-22H3,(H,105,106)/b58-51+
InChIKeyVFZGZSDNLLJCII-NAEAQWPLSA-N
XLogP27.65
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001517.96
LogP ≤ 527.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid with MolForge

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Related Compounds

51-[2,6-di(propan-2-yl)phenyl]-3-[4-[(2E)-4-methylpenta-2,4-dien-2-yl]phenoxy]-32,47,57-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-28-oxa-51-azaheptadecacyclo[44.6.2.223,26.15,13.110,34.04,54.06,45.07,12.08,43.09,36.011,20.014,19.024,33.025,30.037,42.049,53.022,55]octapentaconta-1,3,5,7(12),8(43),9(36),10,13(58),14,16,18,20,22(55),23(57),24,26(56),30,32,34,37,39,41,44,46,48,53-hexacosaene-27,29,50,52-tetrone
CID 89234103
4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid
CID 102209643
5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 140531131
7,22-diphenyl-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 164844622
5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 11366708
5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 88859832
tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate
CID 102082886
18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 88859699
N,N-diphenyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)ethyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)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]acetamide
CID 167319907
3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid
CID 155761025
24-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-20-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,18,33-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
CID 89361095
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid?
The IUPAC name of 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid (CID 88859833) is 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid.
What is the SMILES notation for 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid?
The canonical SMILES for 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid is C=C(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(/C(C)=C/C(C)(C)C)cc5)c5c6ccc7c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)c(c%11ccc(c2c45)c6c7%11)c%108)C(=O)N(c2c(C(C)C)cccc2C(C)C)C9=O)C(=O)N(CC(=O)O)C3=O)cc1.
What is the InChIKey of 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid?
The InChIKey is VFZGZSDNLLJCII-NAEAQWPLSA-N. The full InChI is InChI=1S/C102H104N2O10/c1-55(2)50-100(17,18)60-28-36-64(37-29-60)112-78-47-74-84-73(93(107)103(94(74)108)52-81(105)106)46-77(111-63-34-26-59(27-35-63)58(7)51-97(8,9)10)86-69-42-44-71-83-72(45-43-70(82(69)83)87(78)90(84)86)89-80(114-66-40-32-62(33-41-66)102(21,22)54-99(14,15)16)49-76-85-75(95(109)104(96(76)110)92-67(56(3)4)24-23-25-68(92)57(5)6)48-79(88(71)91(85)89)113-65-38-30-61(31-39-65)101(19,20)53-98(11,12)13/h23-49,51,56-57H,1,50,52-54H2,2-22H3,(H,105,106)/b58-51+.
What are the key properties of 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid?
2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid has a molecular weight of 1517.96 g/mol, XLogP of 27.65, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-36-[4-[(E)-4,4-dimethylpent-2-en-2-yl]phenoxy]-22-[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34-bis[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-pentadecaen-7-yl]acetic acid is sourced from PubChem (CID 88859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).