6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene

C38H30BN3O — CID 162427628

IUPAC6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
SMILESCc1cccc(C)c1N1c2cccc3c2B2c4c1cccc4-n1c4c2c(ccc4n2c4ccccc4c(C(C)(C)C)c12)O3
InChIInChI=1S/C38H30BN3O/c1-21-11-8-12-22(2)35(21)40-25-15-9-16-26-32(25)39-33-27(40)17-10-18-29(33)43-30-20-19-28-36(34(30)39)42(26)37-31(38(3,4)5)23-13-6-7-14-24(23)41(28)37/h6-20H,1-5H3
InChIKeyFGADQMRYXUNBBI-UHFFFAOYSA-N
MW555.49 g/mol
LogP7.67
Rot. Bonds1

About 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene

6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 162427628) has the molecular formula C38H30BN3O and a molecular weight of 555.49 g/mol. Its IUPAC name is 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

Compound Name6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
PubChem CID162427628
Molecular FormulaC38H30BN3O
Molecular Weight555.49 g/mol
Exact Mass555.25
IUPAC Name6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene
SMILESCc1cccc(C)c1N1c2cccc3c2B2c4c1cccc4-n1c4c2c(ccc4n2c4ccccc4c(C(C)(C)C)c12)O3
InChIInChI=1S/C38H30BN3O/c1-21-11-8-12-22(2)35(21)40-25-15-9-16-26-32(25)39-33-27(40)17-10-18-29(33)43-30-20-19-28-36(34(30)39)42(26)37-31(38(3,4)5)23-13-6-7-14-24(23)41(28)37/h6-20H,1-5H3
InChIKeyFGADQMRYXUNBBI-UHFFFAOYSA-N
XLogP7.67
TPSA21.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene with MolForge

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Related Compounds

6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
CID 156855200
13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
CID 163877110
18-methyl-20-oxa-2,9,27-triaza-17-boranonacyclo[15.14.1.12,9.03,8.010,15.019,27.021,26.028,32.016,33]tritriaconta-1(32),3,5,7,10,12,14,16(33),18,21,23,25,28,30-tetradecaene
CID 162427738
2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene
CID 166498621
12-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene;13-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;17-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 161401308
31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
CID 169037998
CID 174063495
CID 174063495
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 163862200
3,8,25,28,33,50-hexaoxa-15,40-diaza-18,43-diborapentadecacyclo[25.23.1.12,18.04,17.07,16.09,14.015,20.019,24.029,42.032,41.034,39.040,45.043,51.044,49.026,52]dopentaconta-1(51),2(52),4(17),5,7(16),9,11,13,19,21,23,26,29(42),30,32(41),34,36,38,44,46,48-henicosaene
CID 140848914
18-tert-butyl-6,11-di(carbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637419
18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 157088387
4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene
CID 156855255

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene?
The IUPAC name of 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene (CID 162427628) is 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene.
What is the SMILES notation for 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene?
The canonical SMILES for 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene is Cc1cccc(C)c1N1c2cccc3c2B2c4c1cccc4-n1c4c2c(ccc4n2c4ccccc4c(C(C)(C)C)c12)O3.
What is the InChIKey of 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene?
The InChIKey is FGADQMRYXUNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30BN3O/c1-21-11-8-12-22(2)35(21)40-25-15-9-16-26-32(25)39-33-27(40)17-10-18-29(33)43-30-20-19-28-36(34(30)39)42(26)37-31(38(3,4)5)23-13-6-7-14-24(23)41(28)37/h6-20H,1-5H3.
What are the key properties of 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene?
6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 555.49 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-24-(2,6-dimethylphenyl)-18-oxa-4,13,24-triaza-1-boranonacyclo[17.11.1.02,17.03,14.04,29.05,13.07,12.023,31.025,30]hentriaconta-2(17),3(14),5,7,9,11,15,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 162427628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).