17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile

C43H38N2 — CID 171410961

IUPAC17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3ccccc3)cc3c4c5c(ccc4n2c31)C1CC2CC(C1)CC5C2
InChIInChI=1S/C43H38N2/c44-21-32-20-37-42(40-31-16-24-9-25(17-31)13-29(12-24)38(32)40)35-19-27(26-4-2-1-3-5-26)18-34-41-36(45(37)43(34)35)7-6-33-28-10-22-8-23(11-28)15-30(14-22)39(33)41/h1-7,18-20,22-25,28-31H,8-17H2
InChIKeyIJMSGQXZNHXHES-UHFFFAOYSA-N
MW582.79 g/mol
LogP11.16
Rot. Bonds1

About 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile

17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile (PubChem CID 171410961) has the molecular formula C43H38N2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile.

Molecular Properties

Compound Name17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
PubChem CID171410961
Molecular FormulaC43H38N2
Molecular Weight582.79 g/mol
Exact Mass582.30
IUPAC Name17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3ccccc3)cc3c4c5c(ccc4n2c31)C1CC2CC(C1)CC5C2
InChIInChI=1S/C43H38N2/c44-21-32-20-37-42(40-31-16-24-9-25(17-31)13-29(12-24)38(32)40)35-19-27(26-4-2-1-3-5-26)18-34-41-36(45(37)43(34)35)7-6-33-28-10-22-8-23(11-28)15-30(14-22)39(33)41/h1-7,18-20,22-25,28-31H,8-17H2
InChIKeyIJMSGQXZNHXHES-UHFFFAOYSA-N
XLogP11.16
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile with MolForge

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Related Compounds

21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 169156584
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
16,18-bis(2,6-dimethylphenyl)-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15(33),16,18,20(32),21(29),30-nonaene-4,30-dicarbonitrile
CID 171411018
17-(4-phenylphenyl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402831
21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 176770695
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
17-dibenzofuran-3-yl-1,4-diazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20(32),21(29),30-nonaene
CID 171402894
6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
CID 164529054
6-(20,26-diisocyano-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-henicosaen-6-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 171411060
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
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
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile?
The IUPAC name of 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile (CID 171410961) is 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile.
What is the SMILES notation for 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile?
The canonical SMILES for 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile is N#Cc1cc2c(c3c1C1CC4CC(C1)CC3C4)c1cc(-c3ccccc3)cc3c4c5c(ccc4n2c31)C1CC2CC(C1)CC5C2.
What is the InChIKey of 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile?
The InChIKey is IJMSGQXZNHXHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2/c44-21-32-20-37-42(40-31-16-24-9-25(17-31)13-29(12-24)38(32)40)35-19-27(26-4-2-1-3-5-26)18-34-41-36(45(37)43(34)35)7-6-33-28-10-22-8-23(11-28)15-30(14-22)39(33)41/h1-7,18-20,22-25,28-31H,8-17H2.
What are the key properties of 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile?
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile has a molecular weight of 582.79 g/mol, XLogP of 11.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile is sourced from PubChem (CID 171410961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).