16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene

C32H16N4O+2 — CID 158256434

IUPAC16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccc6ccc7c8ccc[n+]1c8n(c34)c7c65)O2
InChIInChI=1S/C32H16N4O/c1-2-15-34-22(7-1)20-5-3-8-23-26(20)32(34)27-24(37-23)12-11-21-28-25-17(13-14-33-28)9-10-18-19-6-4-16-35(32)31(19)36(29(18)25)30(21)27/h1-16H/q+2
InChIKeyKIFNCNUOMMOLSS-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.66
Rot. Bonds

About 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene

16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene (PubChem CID 158256434) has the molecular formula C32H16N4O+2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene.

Molecular Properties

Compound Name16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene
PubChem CID158256434
Molecular FormulaC32H16N4O+2
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene
SMILESc1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccc6ccc7c8ccc[n+]1c8n(c34)c7c65)O2
InChIInChI=1S/C32H16N4O/c1-2-15-34-22(7-1)20-5-3-8-23-26(20)32(34)27-24(37-23)12-11-21-28-25-17(13-14-33-28)9-10-18-19-6-4-16-35(32)31(19)36(29(18)25)30(21)27/h1-16H/q+2
InChIKeyKIFNCNUOMMOLSS-UHFFFAOYSA-N
XLogP5.66
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene with MolForge

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Related Compounds

19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158555779
16-oxa-1-aza-5,36-diazoniaundecacyclo[19.16.1.14,11.02,20.03,17.04,36.05,10.025,38.026,31.032,37.015,39]nonatriaconta-2(20),3(17),5,7,9,11(39),12,14,18,21(38),22,24,26,28,30,32(37),33,35-octadecaene
CID 159970919
31-oxa-4,42-diaza-6,48-diazoniapentadecacyclo[33.13.2.211,15.01,6.02,30.03,27.04,12.05,10.013,26.014,19.020,25.032,49.036,41.042,50.043,48]dopentaconta-2(30),3(27),5(10),6,8,11,13(26),14,16,18,20,22,24,28,32(49),33,35(50),36,38,40,43,45,47,51-tetracosaene
CID 159154074
20-oxa-11-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-12-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-11,14-diaza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3(16),4(9),5,7,10,12,14,17,21,23,25(32),26,28,30-pentadecaene
CID 160527400
26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
CID 160534384
31-oxa-12-aza-2,42-diazoniadodecacyclo[30.10.1.01,5.02,30.03,27.04,12.06,11.013,26.014,19.020,25.036,43.037,42]tritetraconta-2(30),3(27),4,6,8,10,13(26),14,16,18,20,22,24,28,32,34,36(43),37,39,41-icosaene
CID 157414419
7-(2,6-dimethylphenyl)-19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158604295
7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 158216220
11-methyl-23-oxa-18-aza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,9.010,18.012,17.028,35.029,34]pentatriaconta-2(22),3(19),4(9),5,7,10,12,14,16,20,24,26,28(35),29,31,33-hexadecaene
CID 157270092
23-oxa-4,14-diaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-4,15-diaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-4,16-diaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-4,17-diaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-4,14,17-triaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13,15,17,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-4,15,17-triaza-2,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),5,7,9,11,13,15,17,20,24,26,28(35),29,31,33-hexadecaene
CID 160816869
11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 161061642
11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
CID 159752561

Frequently Asked Questions

What is the IUPAC name of 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene?
The IUPAC name of 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene (CID 158256434) is 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene.
What is the SMILES notation for 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene?
The canonical SMILES for 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene is c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5nccc6ccc7c8ccc[n+]1c8n(c34)c7c65)O2.
What is the InChIKey of 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene?
The InChIKey is KIFNCNUOMMOLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O/c1-2-15-34-22(7-1)20-5-3-8-23-26(20)32(34)27-24(37-23)12-11-21-28-25-17(13-14-33-28)9-10-18-19-6-4-16-35(32)31(19)36(29(18)25)30(21)27/h1-16H/q+2.
What are the key properties of 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene?
16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene has a molecular weight of 472.51 g/mol, XLogP of 5.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene is sourced from PubChem (CID 158256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).