19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile

C62H58N4 — CID 176770882

IUPAC19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile
SMILES[2H]c1c2c3cc4cc(C(C)(C)C)ccc4c4c5c6c(c(C#N)cc5n(c2c([2H])c2c5cc7cc(C(C)(C)C)ccc7c7c8c9c(c(C#N)cc8n(c12)c57)C(C)(C)CC9(C)C)c34)C(C)(C)CC6(C)C
InChIInChI=1S/C62H58N4/c1-57(2,3)35-15-17-37-31(19-35)21-41-39-25-44-40(26-43(39)65-45-23-33(27-63)51-53(49(45)47(37)55(41)65)61(11,12)29-59(51,7)8)42-22-32-20-36(58(4,5)6)16-18-38(32)48-50-46(66(44)56(42)48)24-34(28-64)52-54(50)62(13,14)30-60(52,9)10/h15-26H,29-30H2,1-14H3/i25D,26D
InChIKeyJLEFDOYYGVSRAC-FFOOYGQYSA-N
MW861.19 g/mol
LogP16.55
Rot. Bonds

About 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile

19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile (PubChem CID 176770882) has the molecular formula C62H58N4 and a molecular weight of 861.19 g/mol. Its IUPAC name is 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile.

Molecular Properties

Compound Name19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile
PubChem CID176770882
Molecular FormulaC62H58N4
Molecular Weight861.19 g/mol
Exact Mass860.48
IUPAC Name19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile
SMILES[2H]c1c2c3cc4cc(C(C)(C)C)ccc4c4c5c6c(c(C#N)cc5n(c2c([2H])c2c5cc7cc(C(C)(C)C)ccc7c7c8c9c(c(C#N)cc8n(c12)c57)C(C)(C)CC9(C)C)c34)C(C)(C)CC6(C)C
InChIInChI=1S/C62H58N4/c1-57(2,3)35-15-17-37-31(19-35)21-41-39-25-44-40(26-43(39)65-45-23-33(27-63)51-53(49(45)47(37)55(41)65)61(11,12)29-59(51,7)8)42-22-32-20-36(58(4,5)6)16-18-38(32)48-50-46(66(44)56(42)48)24-34(28-64)52-54(50)62(13,14)30-60(52,9)10/h15-26H,29-30H2,1-14H3/i25D,26D
InChIKeyJLEFDOYYGVSRAC-FFOOYGQYSA-N
XLogP16.55
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.19
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile with MolForge

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Related Compounds

CID 167114981
CID 167114981
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
33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
CID 176770789
CID 169156425
CID 169156425
CID 164528770
CID 164528770
6,22,28,28,29,29-hexamethyl-1-azanonacyclo[14.10.1.16,9.119,22.02,11.05,10.012,27.017,26.018,23]nonacosa-2(11),3,5(10),12(27),13,15,17(26),18(23),24-nonaene-4,24-dicarbonitrile
CID 171411087
1,11,18,28-tetramethyl-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 171410726
6,6,13,13,23,23,30,30-octamethyl-1-azanonacyclo[18.14.1.02,15.05,14.07,12.016,35.021,34.022,31.024,29]pentatriaconta-2(15),3,5(14),7,9,11,16(35),17,19,21(34),22(31),24,26,28,32-pentadecaene-4,32-dicarbonitrile
CID 164528579
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
7,26-ditert-butyl-1,18,37,44,44-pentamethyl-36-oxo-13,32-diazatridecacyclo[35.2.2.15,32.113,24.118,21.02,35.04,33.010,31.012,29.014,23.017,22.09,42.028,43]tetratetraconta-2(35),3,5(42),6,8,10,12(29),14(23),15,17(22),24,26,28(43),30,33-pentadecaene-16-carbonitrile
CID 176763016
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
3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289661

Frequently Asked Questions

What is the IUPAC name of 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile?
The IUPAC name of 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile (CID 176770882) is 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile.
What is the SMILES notation for 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile?
The canonical SMILES for 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile is [2H]c1c2c3cc4cc(C(C)(C)C)ccc4c4c5c6c(c(C#N)cc5n(c2c([2H])c2c5cc7cc(C(C)(C)C)ccc7c7c8c9c(c(C#N)cc8n(c12)c57)C(C)(C)CC9(C)C)c34)C(C)(C)CC6(C)C.
What is the InChIKey of 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile?
The InChIKey is JLEFDOYYGVSRAC-FFOOYGQYSA-N. The full InChI is InChI=1S/C62H58N4/c1-57(2,3)35-15-17-37-31(19-35)21-41-39-25-44-40(26-43(39)65-45-23-33(27-63)51-53(49(45)47(37)55(41)65)61(11,12)29-59(51,7)8)42-22-32-20-36(58(4,5)6)16-18-38(32)48-50-46(66(44)56(42)48)24-34(28-64)52-54(50)62(13,14)30-60(52,9)10/h15-26H,29-30H2,1-14H3/i25D,26D.
What are the key properties of 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile?
19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile has a molecular weight of 861.19 g/mol, XLogP of 16.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,41-ditert-butyl-3,25-dideuterio-10,10,12,12,32,32,34,34-octamethyl-5,27-diazatridecacyclo[25.17.1.15,15.02,26.04,24.06,14.09,13.016,21.028,36.031,35.037,45.038,43.023,46]hexatetraconta-1(45),2,4(24),6(14),7,9(13),15,17,19,21,23(46),25,28(36),29,31(35),37,39,41,43-nonadecaene-8,30-dicarbonitrile is sourced from PubChem (CID 176770882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).