9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile

C52H40N4 — CID 167114963

IUPAC9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC5CC3CC45C1)c1cc3c(c4ccccc4n3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c13)C1CC2CC3CC5CC23C1
InChIInChI=1S/C52H40N4/c53-23-29-14-39-47(44-27-12-33-16-31-10-25(42(29)44)19-51(31,33)21-27)37-18-41-46(36-8-4-5-9-38(36)55(41)35-6-2-1-3-7-35)49-48-40(56(39)50(37)49)15-30(24-54)43-26-11-32-17-34-13-28(45(43)48)22-52(32,34)20-26/h1-9,14-15,18,25-28,31-34H,10-13,16-17,19-22H2
InChIKeyIADKJUCZKJEARS-UHFFFAOYSA-N
MW720.92 g/mol
LogP12.46
Rot. Bonds1

About 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile

9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile (PubChem CID 167114963) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile.

Molecular Properties

Compound Name9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile
PubChem CID167114963
Molecular FormulaC52H40N4
Molecular Weight720.92 g/mol
Exact Mass720.33
IUPAC Name9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CC4CC5CC3CC45C1)c1cc3c(c4ccccc4n3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c13)C1CC2CC3CC5CC23C1
InChIInChI=1S/C52H40N4/c53-23-29-14-39-47(44-27-12-33-16-31-10-25(42(29)44)19-51(31,33)21-27)37-18-41-46(36-8-4-5-9-38(36)55(41)35-6-2-1-3-7-35)49-48-40(56(39)50(37)49)15-30(24-54)43-26-11-32-17-34-13-28(45(43)48)22-52(32,34)20-26/h1-9,14-15,18,25-28,31-34H,10-13,16-17,19-22H2
InChIKeyIADKJUCZKJEARS-UHFFFAOYSA-N
XLogP12.46
TPSA56.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
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
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
1,4,40-triazapentadecacyclo[26.14.1.16,9.18,13.131,34.133,38.02,15.05,14.08,11.016,43.017,26.020,25.029,42.030,39.033,36]heptatetraconta-2,4,14,16(43),17(26),20,22,24,27,29,39,41-dodecaene
CID 167116400
46-azaicosacyclo[49.6.6.14,24.110,13.112,17.02,50.03,47.06,23.07,20.09,18.012,15.025,45.026,42.027,34.027,41.028,33.035,40.052,57.058,63.046,64]hexahexaconta-2(50),3(47),4(64),5,7,9(18),19,21,23,25(45),26(42),28,30,32,35,37,39,43,48,52,54,56,58,60,62-pentacosaene-43,49-dicarbonitrile
CID 164528745
3-[9-(6-pentacyclo[8.4.1.13,14.01,12.04,9]hexadeca-4(9),5,7-trienyl)carbazol-3-yl]-9-phenylcarbazole
CID 149445762
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
2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572232
18,36-ditert-butyl-8,26-diphenyl-1,8,19,26-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.07,15.09,14.025,33.027,32.034,37.019,38]octatriaconta-2(22),3,5,7(15),9,11,13,16(38),17,20,23,25(33),27,29,31,34(37),35-heptadecaene
CID 162480356
4-phenyl-5,6-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,3-dicarbonitrile
CID 174169868
3-carbazol-9-yl-9-phenylcarbazole-1-carbonitrile
CID 134597706
CID 169156606
CID 169156606

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile?
The IUPAC name of 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile (CID 167114963) is 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile.
What is the SMILES notation for 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile?
The canonical SMILES for 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile is N#Cc1cc2c(c3c1C1CC4CC5CC3CC45C1)c1cc3c(c4ccccc4n3-c3ccccc3)c3c4c5c(c(C#N)cc4n2c13)C1CC2CC3CC5CC23C1.
What is the InChIKey of 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile?
The InChIKey is IADKJUCZKJEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c53-23-29-14-39-47(44-27-12-33-16-31-10-25(42(29)44)19-51(31,33)21-27)37-18-41-46(36-8-4-5-9-38(36)55(41)35-6-2-1-3-7-35)49-48-40(56(39)50(37)49)15-30(24-54)43-26-11-32-17-34-13-28(45(43)48)22-52(32,34)20-26/h1-9,14-15,18,25-28,31-34H,10-13,16-17,19-22H2.
What are the key properties of 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile?
9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile has a molecular weight of 720.92 g/mol, XLogP of 12.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-9,27-diazapentadecacyclo[25.14.1.115,18.117,22.132,35.134,39.02,10.03,8.012,42.013,26.014,23.017,20.028,41.031,40.034,37]hexatetraconta-1(42),2(10),3,5,7,11,13(26),14(23),24,28(41),29,31(40)-dodecaene-24,30-dicarbonitrile is sourced from PubChem (CID 167114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).