14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene

C29H16N2 — CID 177294239

IUPAC14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
SMILESc1ccc2c(c1)c1cccnc1c1ccc3c(c4cccc5c6ccccc6n3c54)c21
InChIInChI=1S/C29H16N2/c1-2-9-19-17(7-1)20-12-6-16-30-28(20)22-14-15-25-27(26(19)22)23-11-5-10-21-18-8-3-4-13-24(18)31(25)29(21)23/h1-16H
InChIKeyCADIOYSZNRSPKV-UHFFFAOYSA-N
MW392.46 g/mol
LogP7.69
Rot. Bonds

About 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene

14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene (PubChem CID 177294239) has the molecular formula C29H16N2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene.

Molecular Properties

Compound Name14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
PubChem CID177294239
Molecular FormulaC29H16N2
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
SMILESc1ccc2c(c1)c1cccnc1c1ccc3c(c4cccc5c6ccccc6n3c54)c21
InChIInChI=1S/C29H16N2/c1-2-9-19-17(7-1)20-12-6-16-30-28(20)22-14-15-25-27(26(19)22)23-11-5-10-21-18-8-3-4-13-24(18)31(25)29(21)23/h1-16H
InChIKeyCADIOYSZNRSPKV-UHFFFAOYSA-N
XLogP7.69
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene with MolForge

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Related Compounds

19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
1,4,18,21,30,33-hexazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5,7,9,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41,43,45-tricosaene
CID 170534675
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
CID 176764988
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
4,24-diphenyl-4,19,24-triazaoctacyclo[19.11.0.02,14.03,11.05,10.015,20.023,31.025,30]dotriaconta-1,3(11),5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene;10,24-diphenyl-10,19,24-triazaoctacyclo[19.11.0.02,14.03,11.04,9.015,20.023,31.025,30]dotriaconta-1,3(11),4,6,8,12,14,16,18,20,22,25,27,29,31-pentadecaene;16-phenyl-9,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 159312141
16-phenyl-12,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene;22-phenyl-3,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene;22-phenyl-12,22-diazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene;23-phenyl-3,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 159176127
16-phenyl-6,16-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;16-phenyl-6,9,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene;bis(22-phenyl-6,9,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene);23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
CID 160574115
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
13-(4-phenylbenzo[h]quinazolin-2-yl)-13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 134436025

Frequently Asked Questions

What is the IUPAC name of 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene?
The IUPAC name of 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene (CID 177294239) is 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene.
What is the SMILES notation for 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene?
The canonical SMILES for 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene is c1ccc2c(c1)c1cccnc1c1ccc3c(c4cccc5c6ccccc6n3c54)c21.
What is the InChIKey of 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene?
The InChIKey is CADIOYSZNRSPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2/c1-2-9-19-17(7-1)20-12-6-16-30-28(20)22-14-15-25-27(26(19)22)23-11-5-10-21-18-8-3-4-13-24(18)31(25)29(21)23/h1-16H.
What are the key properties of 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene?
14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene has a molecular weight of 392.46 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene is sourced from PubChem (CID 177294239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).