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

C35H23N3O+2 — CID 158604295

IUPAC7-(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
SMILESCc1cccc(C)c1-c1c[n+]2c3c4c5c(ccc4c4ccccc4n13)Oc1cccc3c1C52[n+]1ccccc1-3
InChIInChI=1S/C35H23N3O/c1-20-9-7-10-21(2)30(20)27-19-37-34-31-23(22-11-3-4-14-26(22)38(27)34)16-17-29-33(31)35(37)32-24(12-8-15-28(32)39-29)25-13-5-6-18-36(25)35/h3-19H,1-2H3/q+2
InChIKeyVINOCRGUSKGVBE-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.80
Rot. Bonds1

About 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

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 (PubChem CID 158604295) has the molecular formula C35H23N3O+2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID158604295
Molecular FormulaC35H23N3O+2
Molecular Weight501.59 g/mol
Exact Mass501.18
IUPAC Name7-(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
SMILESCc1cccc(C)c1-c1c[n+]2c3c4c5c(ccc4c4ccccc4n13)Oc1cccc3c1C52[n+]1ccccc1-3
InChIInChI=1S/C35H23N3O/c1-20-9-7-10-21(2)30(20)27-19-37-34-31-23(22-11-3-4-14-26(22)38(27)34)16-17-29-33(31)35(37)32-24(12-8-15-28(32)39-29)25-13-5-6-18-36(25)35/h3-19H,1-2H3/q+2
InChIKeyVINOCRGUSKGVBE-UHFFFAOYSA-N
XLogP6.80
TPSA21.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7-(2,6-dimethylphenyl)-23-oxa-8-aza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,8.09,18.011,16.028,35.029,34]pentatriaconta-2(22),3(19),4,6,9,11,13,15,17,20,24,26,28(35),29,31,33-hexadecaene;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;7-(2,6-dimethylphenyl)-27-oxa-8-aza-5,38-diazoniaundecacyclo[26.10.1.01,5.02,26.03,23.04,8.09,22.010,15.016,21.032,39.033,38]nonatriaconta-2(26),3(23),4,6,9(22),10,12,14,16,18,20,24,28,30,32(39),33,35,37-octadecaene;28,28-diphenyl-9,47-diaza-6,50-diazonia-28-silapentadecacyclo[27.23.0.02,6.02,50.03,27.04,24.05,9.010,23.011,16.017,22.032,52.033,46.034,39.040,45.047,51]dopentaconta-1(29),3(27),4(24),5,7,10(23),11,13,15,17,19,21,25,30,32(52),33(46),34,36,38,40,42,44,48,50-tetracosaene;27,27-diphenyl-13,41-dithia-9,45-diaza-6,48-diazonia-27-silapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene;13,27,27,41-tetraphenyl-9,13,41,45-tetraza-6,48-diazonia-27-silapentadecacyclo[26.22.0.02,6.02,48.03,26.04,23.05,9.010,22.012,20.014,19.031,50.032,44.034,42.035,40.045,49]pentaconta-1(28),3(26),4(23),5,7,10(22),11,14,16,18,20,24,29,31(50),32(44),33,35,37,39,42,46,48-docosaene
CID 158604294
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
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
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
25-oxa-14,44-diaza-7,51-diazoniapentadecacyclo[27.23.0.02,26.03,7.03,51.04,24.05,21.06,14.08,13.015,20.030,43.031,36.037,42.044,52.045,50]dopentaconta-1(29),2(26),4(24),5(21),6,8,10,12,15,17,19,22,27,30(43),31,33,35,37,39,41,45,47,49,51-tetracosaene
CID 161174731
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-methyl-23-oxa-12,14-diaza-5,34-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),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene
CID 157418095
8,32-bis(2,6-dimethylphenyl)-20-oxa-9,31-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,9.010,15.024,36.025,30.031,35]hexatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(36),25,27,29,32,34-hexadecaene;41-(2,6-dimethylphenyl)-21-oxa-10,40-diaza-7,43-diazoniatridecacyclo[23.19.0.02,22.03,7.03,43.04,20.05,17.06,10.011,16.026,39.027,32.033,38.040,44]tetratetraconta-1(25),2(22),4(20),5(17),6,8,11,13,15,18,23,26(39),27,29,31,33,35,37,41,43-icosaene;7-(2,6-dimethylphenyl)-23-oxa-8,10,17,34-tetraza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9,11,13,15,17,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene;7-(2,6-dimethylphenyl)-23-oxa-8,15,17,34-tetraza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9(18),10,12,14,16,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene;7-(2,6-dimethylphenyl)-23-oxa-8,17,34-triaza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,8.09,18.011,16.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,9,11,13,15,17,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene
CID 161160652
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1c[n+]2c3c4c5c(ccc4c4ccccc4n13)Oc1cccc3c1C52[n+]1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is VINOCRGUSKGVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3O/c1-20-9-7-10-21(2)30(20)27-19-37-34-31-23(22-11-3-4-14-26(22)38(27)34)16-17-29-33(31)35(37)32-24(12-8-15-28(32)39-29)25-13-5-6-18-36(25)35/h3-19H,1-2H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 501.59 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158604295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).