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

C56H55N3O — CID 176763016

IUPAC7,26-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
SMILESCC12CCC(C)(CC1)c1cc3c4cc(C(C)(C)C)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)C)cc2c3c4c(c(C#N)cc3n7c12)C1(C)CCC4C1(C)C
InChIInChI=1S/C56H55N3O/c1-51(2,3)29-19-34-31-23-40-37(50(60)55(10)16-14-54(40,9)15-17-55)26-43(31)58-41-24-33-36-21-30(52(4,5)6)22-38-45-44(59(49(36)38)42(33)25-32(41)35(20-29)48(34)58)18-28(27-57)47-46(45)39-12-13-56(47,11)53(39,7)8/h18-26,39H,12-17H2,1-11H3
InChIKeyGIAVEFQKUQQNTA-UHFFFAOYSA-N
MW786.08 g/mol
LogP14.66
Rot. Bonds

About 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

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 (PubChem CID 176763016) has the molecular formula C56H55N3O and a molecular weight of 786.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,26-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
PubChem CID176763016
Molecular FormulaC56H55N3O
Molecular Weight786.08 g/mol
Exact Mass785.43
IUPAC Name7,26-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
SMILESCC12CCC(C)(CC1)c1cc3c4cc(C(C)(C)C)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)C)cc2c3c4c(c(C#N)cc3n7c12)C1(C)CCC4C1(C)C
InChIInChI=1S/C56H55N3O/c1-51(2,3)29-19-34-31-23-40-37(50(60)55(10)16-14-54(40,9)15-17-55)26-43(31)58-41-24-33-36-21-30(52(4,5)6)22-38-45-44(59(49(36)38)42(33)25-32(41)35(20-29)48(34)58)18-28(27-57)47-46(45)39-12-13-56(47,11)53(39,7)8/h18-26,39H,12-17H2,1-11H3
InChIKeyGIAVEFQKUQQNTA-UHFFFAOYSA-N
XLogP14.66
TPSA49.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.08
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
7,14-ditert-butyl-1,20,23,38-tetramethyl-28,33-diazatridecacyclo[36.2.2.220,23.15,33.112,28.02,36.04,34.010,32.011,29.017,27.019,25.09,43.016,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11(29),12,14,16(44),17,19(25),26,30,34-pentadecaene-24,37-dione
CID 169156688
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
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
7-(4-tert-butyl-2,6-diphenylphenyl)-1,28-dimethyl-23-azadecacyclo[26.2.2.15,23.112,16.114,18.02,26.04,24.010,22.011,19.09,33]pentatriaconta-2(26),3,5(33),6,8,10(22),11(19),20,24-nonaen-27-one
CID 164528373
CID 169156425
CID 169156425
1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762949
1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 169156769
6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
CID 164528369
26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-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(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
CID 176762913
7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762907
1,18,18,19,19,36-hexamethyl-11-phenyl-13,31-diazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.016,20.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16(20),21,23(41),24,26,28,32-pentadecaene-17,35-dione
CID 169156685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(C)(CC1)c1cc3c4cc(C(C)(C)C)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)C)cc2c3c4c(c(C#N)cc3n7c12)C1(C)CCC4C1(C)C.
What is the InChIKey of 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?
The InChIKey is GIAVEFQKUQQNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55N3O/c1-51(2,3)29-19-34-31-23-40-37(50(60)55(10)16-14-54(40,9)15-17-55)26-43(31)58-41-24-33-36-21-30(52(4,5)6)22-38-45-44(59(49(36)38)42(33)25-32(41)35(20-29)48(34)58)18-28(27-57)47-46(45)39-12-13-56(47,11)53(39,7)8/h18-26,39H,12-17H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 786.08 g/mol, XLogP of 14.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176763016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).