(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone

C134H110N4O10 — CID 155461272

IUPAC(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone
SMILESCC(C)c1cc(N=C=O)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)-c1cc2cc3c(cc2cc1-5)/C=C\c1cc2cc4c(cc2cc1CC3)-c1ccc2c3c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-4c1c72)c63)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C5=O
InChIInChI=1S/C134H110N4O10/c1-67(2)97-57-83(135-65-139)58-98(68(3)4)125(97)137-127(141)105-61-109(145-85-33-25-79(26-34-85)131(9,10)11)119-93-45-41-89-101-53-75-49-71-21-23-73-51-77-55-103-91-43-47-95-116-96(48-44-92(114(91)116)104(103)56-78(77)52-74(73)24-22-72(71)50-76(75)54-102(101)90-42-46-94(115(93)113(89)90)120-110(62-106(128(137)142)117(105)123(119)120)146-86-35-27-80(28-36-86)132(12,13)14)122-112(148-88-39-31-82(32-40-88)134(18,19)20)64-108-118-107(63-111(121(95)124(118)122)147-87-37-29-81(30-38-87)133(15,16)17)129(143)138(130(108)144)126-99(69(5)6)59-84(136-66-140)60-100(126)70(7)8/h21,23,25-64,67-70H,22,24H2,1-20H3/b23-21-
InChIKeyLFDHLCMCJQAPFK-LNVKXUELSA-N
MW1936.37 g/mol
LogP36.05
Rot. Bonds16

About (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone

(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone (PubChem CID 155461272) has the molecular formula C134H110N4O10 and a molecular weight of 1936.37 g/mol. Its IUPAC name is (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone.

Molecular Properties

Compound Name(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone
PubChem CID155461272
Molecular FormulaC134H110N4O10
Molecular Weight1936.37 g/mol
Exact Mass1934.82
IUPAC Name(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone
SMILESCC(C)c1cc(N=C=O)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)-c1cc2cc3c(cc2cc1-5)/C=C\c1cc2cc4c(cc2cc1CC3)-c1ccc2c3c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-4c1c72)c63)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C5=O
InChIInChI=1S/C134H110N4O10/c1-67(2)97-57-83(135-65-139)58-98(68(3)4)125(97)137-127(141)105-61-109(145-85-33-25-79(26-34-85)131(9,10)11)119-93-45-41-89-101-53-75-49-71-21-23-73-51-77-55-103-91-43-47-95-116-96(48-44-92(114(91)116)104(103)56-78(77)52-74(73)24-22-72(71)50-76(75)54-102(101)90-42-46-94(115(93)113(89)90)120-110(62-106(128(137)142)117(105)123(119)120)146-86-35-27-80(28-36-86)132(12,13)14)122-112(148-88-39-31-82(32-40-88)134(18,19)20)64-108-118-107(63-111(121(95)124(118)122)147-87-37-29-81(30-38-87)133(15,16)17)129(143)138(130(108)144)126-99(69(5)6)59-84(136-66-140)60-100(126)70(7)8/h21,23,25-64,67-70H,22,24H2,1-20H3/b23-21-
InChIKeyLFDHLCMCJQAPFK-LNVKXUELSA-N
XLogP36.05
TPSA170.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001936.37
LogP ≤ 536.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone?
The IUPAC name of (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone (CID 155461272) is (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone.
What is the SMILES notation for (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone?
The canonical SMILES for (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone is CC(C)c1cc(N=C=O)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)-c1cc2cc3c(cc2cc1-5)/C=C\c1cc2cc4c(cc2cc1CC3)-c1ccc2c3c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-4c1c72)c63)C(=O)N(c1c(C(C)C)cc(N=C=O)cc1C(C)C)C5=O.
What is the InChIKey of (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone?
The InChIKey is LFDHLCMCJQAPFK-LNVKXUELSA-N. The full InChI is InChI=1S/C134H110N4O10/c1-67(2)97-57-83(135-65-139)58-98(68(3)4)125(97)137-127(141)105-61-109(145-85-33-25-79(26-34-85)131(9,10)11)119-93-45-41-89-101-53-75-49-71-21-23-73-51-77-55-103-91-43-47-95-116-96(48-44-92(114(91)116)104(103)56-78(77)52-74(73)24-22-72(71)50-76(75)54-102(101)90-42-46-94(115(93)113(89)90)120-110(62-106(128(137)142)117(105)123(119)120)146-86-35-27-80(28-36-86)132(12,13)14)122-112(148-88-39-31-82(32-40-88)134(18,19)20)64-108-118-107(63-111(121(95)124(118)122)147-87-37-29-81(30-38-87)133(15,16)17)129(143)138(130(108)144)126-99(69(5)6)59-84(136-66-140)60-100(126)70(7)8/h21,23,25-64,67-70H,22,24H2,1-20H3/b23-21-.
What are the key properties of (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone?
(7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone has a molecular weight of 1936.37 g/mol, XLogP of 36.05, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-27,58,66,68-tetrakis(4-tert-butylphenoxy)-23,54-bis[4-isocyanato-2,6-di(propan-2-yl)phenyl]-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(62),2,4,6(40),7,9(37),10,12,14(70),15(32),16(29),17(69),18(68),19,21(67),25,27,30,33,35,41,43,45(63),46,48(64),49(66),50,52(65),56,58,60-hentriacontaene-22,24,53,55-tetrone is sourced from PubChem (CID 155461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).