17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene

C34H25B2NS2 — CID 167362121

IUPAC17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)B1Sc4ccccc4-c4cccc(c41)N3c1cccc3c1B2Sc1ccccc1-3
InChIInChI=1S/C34H25B2NS2/c1-34(2,3)20-18-25-33-26(19-20)36-32-24(22-11-5-7-17-30(22)39-36)13-9-15-28(32)37(33)27-14-8-12-23-21-10-4-6-16-29(21)38-35(25)31(23)27/h4-19H,1-3H3
InChIKeyNDYKSDXRCYTIBY-UHFFFAOYSA-N
MW533.34 g/mol
LogP6.84
Rot. Bonds

About 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene

17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene (PubChem CID 167362121) has the molecular formula C34H25B2NS2 and a molecular weight of 533.34 g/mol. Its IUPAC name is 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene.

Molecular Properties

Compound Name17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene
PubChem CID167362121
Molecular FormulaC34H25B2NS2
Molecular Weight533.34 g/mol
Exact Mass533.16
IUPAC Name17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)B1Sc4ccccc4-c4cccc(c41)N3c1cccc3c1B2Sc1ccccc1-3
InChIInChI=1S/C34H25B2NS2/c1-34(2,3)20-18-25-33-26(19-20)36-32-24(22-11-5-7-17-30(22)39-36)13-9-15-28(32)37(33)27-14-8-12-23-21-10-4-6-16-29(21)38-35(25)31(23)27/h4-19H,1-3H3
InChIKeyNDYKSDXRCYTIBY-UHFFFAOYSA-N
XLogP6.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.34
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene with MolForge

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Related Compounds

13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15(33),16,18,22,24,26,28(34),29,31-pentadecaene
CID 167362148
12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene
CID 167362127
35-deuterio-8,24-dithia-16-aza-9,23-diboranonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10,12,14,17,19,21,25,27,29,31,33-pentadecaene
CID 167362159
15λ4,26-dithia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene 15-oxide
CID 167362124
15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene
CID 167362143
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 167629406
15,17-bis[bis(4-tert-butylphenyl)methyl]-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene
CID 174137235
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176790297
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
29-tert-butyl-4,24,34,54-tetraphenyl-13,45-dithia-26,32-diaza-1-boratridecacyclo[29.25.1.12,6.132,52.07,12.014,19.020,25.027,57.033,38.039,44.046,51.026,59.056,58]nonapentaconta-2,4,6(59),7,9,11,14,16,18,20,22,24,27,29,31(57),33,35,37,39,41,43,46,48,50,52(58),53,55-heptacosaene
CID 176832053
12,20,26-tritert-butyl-35-(2,6-diphenylphenyl)-30-(2-methylphenyl)-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
CID 164992114

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene?
The IUPAC name of 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene (CID 167362121) is 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene.
What is the SMILES notation for 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene?
The canonical SMILES for 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene is CC(C)(C)c1cc2c3c(c1)B1Sc4ccccc4-c4cccc(c41)N3c1cccc3c1B2Sc1ccccc1-3.
What is the InChIKey of 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene?
The InChIKey is NDYKSDXRCYTIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25B2NS2/c1-34(2,3)20-18-25-33-26(19-20)36-32-24(22-11-5-7-17-30(22)39-36)13-9-15-28(32)37(33)27-14-8-12-23-21-10-4-6-16-29(21)38-35(25)31(23)27/h4-19H,1-3H3.
What are the key properties of 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene?
17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene has a molecular weight of 533.34 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene is sourced from PubChem (CID 167362121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).