11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone

C124H130N2O8 — CID 59444928

IUPAC11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(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(c%12ccc(c%13c(Oc%14ccc(C(C)(C)CC(C)(C)C)cc%14)cc(c2c3%13)C1=O)c4c5%12)c6c7%11)c%108)C(=O)N(c1c(C(C)C)cccc1C(C)C)C9=O
InChIInChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3
InChIKeyCWUAUBJQQWLJFO-UHFFFAOYSA-N
MW1776.41 g/mol
LogP35.65
Rot. Bonds22

About 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone

11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone (PubChem CID 59444928) has the molecular formula C124H130N2O8 and a molecular weight of 1776.41 g/mol. Its IUPAC name is 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone.

Molecular Properties

Compound Name11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
PubChem CID59444928
Molecular FormulaC124H130N2O8
Molecular Weight1776.41 g/mol
Exact Mass1774.98
IUPAC Name11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(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(c%12ccc(c%13c(Oc%14ccc(C(C)(C)CC(C)(C)C)cc%14)cc(c2c3%13)C1=O)c4c5%12)c6c7%11)c%108)C(=O)N(c1c(C(C)C)cccc1C(C)C)C9=O
InChIInChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3
InChIKeyCWUAUBJQQWLJFO-UHFFFAOYSA-N
XLogP35.65
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001776.41
LogP ≤ 535.65
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 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone?
The IUPAC name of 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone (CID 59444928) is 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone.
What is the SMILES notation for 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone?
The canonical SMILES for 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(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(c%12ccc(c%13c(Oc%14ccc(C(C)(C)CC(C)(C)C)cc%14)cc(c2c3%13)C1=O)c4c5%12)c6c7%11)c%108)C(=O)N(c1c(C(C)C)cccc1C(C)C)C9=O.
What is the InChIKey of 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone?
The InChIKey is CWUAUBJQQWLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3.
What are the key properties of 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone?
11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone has a molecular weight of 1776.41 g/mol, XLogP of 35.65, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,30-bis[2,6-di(propan-2-yl)phenyl]-15,34,42,44-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6(44),7,9(43),13,15,17,19,21,23,25(42),26,28(41),32,34,36(40),37,45-icosaene-10,12,29,31-tetrone is sourced from PubChem (CID 59444928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).