11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile

C48H49N3Si — CID 171410918

IUPAC11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
SMILESCC(C)[Si](c1cc2c3c4c(c(C#N)cc3n3c5cnc6c(c5c(c1)c23)C(C)(C)CC6(C)C)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C48H49N3Si/c1-25(2)52(26(3)4,27(5)6)29-20-34-41-36(51-37-23-50-46-44(42(37)35(21-29)45(34)51)47(7,8)24-48(46,9)10)19-28(22-49)38-39-30-15-11-13-17-32(30)40(43(38)41)33-18-14-12-16-31(33)39/h11-21,23,25-27,39-40H,24H2,1-10H3
InChIKeyWKFQOTNUFQPQJP-UHFFFAOYSA-N
MW696.03 g/mol
LogP11.94
Rot. Bonds4

About 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile

11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile (PubChem CID 171410918) has the molecular formula C48H49N3Si and a molecular weight of 696.03 g/mol. Its IUPAC name is 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile.

Molecular Properties

Compound Name11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
PubChem CID171410918
Molecular FormulaC48H49N3Si
Molecular Weight696.03 g/mol
Exact Mass695.37
IUPAC Name11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
SMILESCC(C)[Si](c1cc2c3c4c(c(C#N)cc3n3c5cnc6c(c5c(c1)c23)C(C)(C)CC6(C)C)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C48H49N3Si/c1-25(2)52(26(3)4,27(5)6)29-20-34-41-36(51-37-23-50-46-44(42(37)35(21-29)45(34)51)47(7,8)24-48(46,9)10)19-28(22-49)38-39-30-15-11-13-17-32(30)40(43(38)41)33-18-14-12-16-31(33)39/h11-21,23,25-27,39-40H,24H2,1-10H3
InChIKeyWKFQOTNUFQPQJP-UHFFFAOYSA-N
XLogP11.94
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.03
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile with MolForge

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Related Compounds

1,18,18,20,20,36-hexamethyl-7,25-bis[tri(propan-2-yl)silyl]-13,16,31-triazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.017,21.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16,21,23,25,27(41),28,32-pentadecaen-35-one
CID 176762959
6-carbazol-9-yl-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 164528834
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
CID 176762982
CID 176762982
16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile
CID 176770802
6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile
CID 176770705
31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164529071
26-tert-butyl-17,20-dimethyl-6-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-16-oxo-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9,11(29),13,15(21),22,24(51),25,27,30,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
CID 176762954
6-(2,4,6-triphenylphenyl)-19,22-diazadodecacyclo[25.6.6.14,22.111,15.113,17.02,26.03,23.09,21.010,18.028,33.034,39.08,40]dotetraconta-2(26),3(23),4(40),5,7,9,18,20,24,28,30,32,34,36,38-pentadecaene-25-carbonitrile
CID 164528657
38-isocyano-6,29-diphenyl-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770685
25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile
CID 167115286
6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
CID 171410799

Frequently Asked Questions

What is the IUPAC name of 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?
The IUPAC name of 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile (CID 171410918) is 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile.
What is the SMILES notation for 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?
The canonical SMILES for 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile is CC(C)[Si](c1cc2c3c4c(c(C#N)cc3n3c5cnc6c(c5c(c1)c23)C(C)(C)CC6(C)C)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C.
What is the InChIKey of 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?
The InChIKey is WKFQOTNUFQPQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3Si/c1-25(2)52(26(3)4,27(5)6)29-20-34-41-36(51-37-23-50-46-44(42(37)35(21-29)45(34)51)47(7,8)24-48(46,9)10)19-28(22-49)38-39-30-15-11-13-17-32(30)40(43(38)41)33-18-14-12-16-31(33)39/h11-21,23,25-27,39-40H,24H2,1-10H3.
What are the key properties of 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?
11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile has a molecular weight of 696.03 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile is sourced from PubChem (CID 171410918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).