16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene

C43H35B2NS2 — CID 170937863

IUPAC16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene
SMILESCc1c2c3c4c5c1Sc1c(ccc6ccccc16)B5c1cc(C(C)(C)C)cc5c6cc(C(C)(C)C)cc(c6n-4c15)B3c1ccccc1S2
InChIInChI=1S/C43H35B2NS2/c1-22-39-34-38-35-40(22)48-41-26-13-9-8-12-23(26)16-17-30(41)45(35)32-21-25(43(5,6)7)19-28-27-18-24(42(2,3)4)20-31(36(27)46(38)37(28)32)44(34)29-14-10-11-15-33(29)47-39/h8-21H,1-7H3
InChIKeyMBZFMUBKIGDGMT-UHFFFAOYSA-N
MW651.52 g/mol
LogP7.43
Rot. Bonds

About 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene

16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene (PubChem CID 170937863) has the molecular formula C43H35B2NS2 and a molecular weight of 651.52 g/mol. Its IUPAC name is 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene.

Molecular Properties

Compound Name16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene
PubChem CID170937863
Molecular FormulaC43H35B2NS2
Molecular Weight651.52 g/mol
Exact Mass651.24
IUPAC Name16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene
SMILESCc1c2c3c4c5c1Sc1c(ccc6ccccc16)B5c1cc(C(C)(C)C)cc5c6cc(C(C)(C)C)cc(c6n-4c15)B3c1ccccc1S2
InChIInChI=1S/C43H35B2NS2/c1-22-39-34-38-35-40(22)48-41-26-13-9-8-12-23(26)16-17-30(41)45(35)32-21-25(43(5,6)7)19-28-27-18-24(42(2,3)4)20-31(36(27)46(38)37(28)32)44(34)29-14-10-11-15-33(29)47-39/h8-21H,1-7H3
InChIKeyMBZFMUBKIGDGMT-UHFFFAOYSA-N
XLogP7.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.52
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene with MolForge

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Related Compounds

43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene
CID 170937921
7,12,18,29,34,40-hexatert-butyl-22,44-dithia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
CID 177115095
24-bromo-6,11-ditert-butyl-21-thia-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),10,12,15,17,19,22,24-dodecaene
CID 164675943
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
24-tert-butyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034948
5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
CID 174026119
39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene
CID 170937892
5,13,19,27-tetratert-butyl-2,30-bis(4-tert-butylphenyl)-35-(4-methylphenyl)-9,23-diaza-2,16,30-triboraundecacyclo[29.3.1.03,8.07,11.09,34.010,15.016,33.017,22.021,25.023,32.024,29]pentatriaconta-1(35),3,5,7,10,12,14,17,19,21,24,26,28,31,33-pentadecaene
CID 174026151
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole
CID 169073505
24-tert-butyl-6,11-dipyridin-3-yl-21-thia-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),10,12,15,17,19,22,24-dodecaene
CID 174034918
7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
CID 171599963

Frequently Asked Questions

What is the IUPAC name of 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene?
The IUPAC name of 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene (CID 170937863) is 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene.
What is the SMILES notation for 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene?
The canonical SMILES for 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene is Cc1c2c3c4c5c1Sc1c(ccc6ccccc16)B5c1cc(C(C)(C)C)cc5c6cc(C(C)(C)C)cc(c6n-4c15)B3c1ccccc1S2.
What is the InChIKey of 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene?
The InChIKey is MBZFMUBKIGDGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35B2NS2/c1-22-39-34-38-35-40(22)48-41-26-13-9-8-12-23(26)16-17-30(41)45(35)32-21-25(43(5,6)7)19-28-27-18-24(42(2,3)4)20-31(36(27)46(38)37(28)32)44(34)29-14-10-11-15-33(29)47-39/h8-21H,1-7H3.
What are the key properties of 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene?
16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene has a molecular weight of 651.52 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene is sourced from PubChem (CID 170937863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).