21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile

C62H64N2O — CID 167115275

IUPAC21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile
SMILESCc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5ccc6c(c5c1c23)C1(C)CCC6(C)CC1)C(CC(C)(C)C)(CC(C)(C)C)c1cc(C(C)(C)C)ccc1-4
InChIInChI=1S/C62H64N2O/c1-34-17-16-18-35(2)45(34)52-51-49-42(24-23-40-54(49)61(13)27-25-60(40,12)26-28-61)64-43-29-36(31-63)53-46(48(43)50(55(51)64)47-39-19-14-15-20-44(39)65-56(47)52)38-22-21-37(59(9,10)11)30-41(38)62(53,32-57(3,4)5)33-58(6,7)8/h14-24,29-30H,25-28,32-33H2,1-13H3
InChIKeyILPHZUADHKHIBD-UHFFFAOYSA-N
MW853.21 g/mol
LogP17.43
Rot. Bonds3

About 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile

21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile (PubChem CID 167115275) has the molecular formula C62H64N2O and a molecular weight of 853.21 g/mol. Its IUPAC name is 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile.

Molecular Properties

Compound Name21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile
PubChem CID167115275
Molecular FormulaC62H64N2O
Molecular Weight853.21 g/mol
Exact Mass852.50
IUPAC Name21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile
SMILESCc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5ccc6c(c5c1c23)C1(C)CCC6(C)CC1)C(CC(C)(C)C)(CC(C)(C)C)c1cc(C(C)(C)C)ccc1-4
InChIInChI=1S/C62H64N2O/c1-34-17-16-18-35(2)45(34)52-51-49-42(24-23-40-54(49)61(13)27-25-60(40,12)26-28-61)64-43-29-36(31-63)53-46(48(43)50(55(51)64)47-39-19-14-15-20-44(39)65-56(47)52)38-22-21-37(59(9,10)11)30-41(38)62(53,32-57(3,4)5)33-58(6,7)8/h14-24,29-30H,25-28,32-33H2,1-13H3
InChIKeyILPHZUADHKHIBD-UHFFFAOYSA-N
XLogP17.43
TPSA41.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.21
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile with MolForge

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Related Compounds

CID 164528882
CID 164528882
11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile
CID 167115119
CID 167114981
CID 167114981
CID 164528770
CID 164528770
24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 139477686
15-[10-(4-tert-butylphenyl)anthracen-9-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 139477793
N-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146432361
18,37-ditert-butyl-10,13,29,32-tetramethyl-5,24-diazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6(15),7,9(14),16,18,20(41),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
CID 176770822
18-isocyano-1,26,26,41-tetramethyl-16,16-diphenyl-37-oxa-21-azatridecacyclo[39.2.2.17,21.02,40.04,38.05,36.08,20.09,17.010,15.022,34.025,33.027,32.035,46]hexatetraconta-2(40),3,5,7(46),8(20),9(17),10,12,14,18,22(34),23,25(33),27,29,31,35,38-octadecaene-24-carbonitrile
CID 171410690
30,30-dimethyl-9-oxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.023,31.024,29]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 146376197
N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-14,14-dimethyl-11-(2-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 138569790
1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione
CID 164528273

Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile?
The IUPAC name of 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile (CID 167115275) is 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile.
What is the SMILES notation for 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile?
The canonical SMILES for 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile is Cc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5ccc6c(c5c1c23)C1(C)CCC6(C)CC1)C(CC(C)(C)C)(CC(C)(C)C)c1cc(C(C)(C)C)ccc1-4.
What is the InChIKey of 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile?
The InChIKey is ILPHZUADHKHIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N2O/c1-34-17-16-18-35(2)45(34)52-51-49-42(24-23-40-54(49)61(13)27-25-60(40,12)26-28-61)64-43-29-36(31-63)53-46(48(43)50(55(51)64)47-39-19-14-15-20-44(39)65-56(47)52)38-22-21-37(59(9,10)11)30-41(38)62(53,32-57(3,4)5)33-58(6,7)8/h14-24,29-30H,25-28,32-33H2,1-13H3.
What are the key properties of 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile?
21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile has a molecular weight of 853.21 g/mol, XLogP of 17.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile is sourced from PubChem (CID 167115275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).