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

C30H17B2NS2 — CID 167362148

IUPAC13,21-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
SMILESc1ccc2c(c1)SB1c3cccc4c3N(c3cccc-2c31)c1cccc2c1B4Sc1ccccc1-2
InChIInChI=1S/C30H17B2NS2/c1-3-16-26-18(8-1)20-10-5-14-24-28(20)31(34-26)22-12-7-13-23-30(22)33(24)25-15-6-11-21-19-9-2-4-17-27(19)35-32(23)29(21)25/h1-17H
InChIKeyIEBGGCWMYJMHFR-UHFFFAOYSA-N
MW477.23 g/mol
LogP5.54
Rot. Bonds

About 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

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 (PubChem CID 167362148) has the molecular formula C30H17B2NS2 and a molecular weight of 477.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,21-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
PubChem CID167362148
Molecular FormulaC30H17B2NS2
Molecular Weight477.23 g/mol
Exact Mass477.10
IUPAC Name13,21-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
SMILESc1ccc2c(c1)SB1c3cccc4c3N(c3cccc-2c31)c1cccc2c1B4Sc1ccccc1-2
InChIInChI=1S/C30H17B2NS2/c1-3-16-26-18(8-1)20-10-5-14-24-28(20)31(34-26)22-12-7-13-23-30(22)33(24)25-15-6-11-21-19-9-2-4-17-27(19)35-32(23)29(21)25/h1-17H
InChIKeyIEBGGCWMYJMHFR-UHFFFAOYSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.23
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene
CID 169068720
30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
CID 164813776
27-aza-20,34-diboratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811378
8,14-dimethoxy-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 174043301
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)SB1c3cccc4c3N(c3cccc-2c31)c1cccc2c1B4Sc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is IEBGGCWMYJMHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17B2NS2/c1-3-16-26-18(8-1)20-10-5-14-24-28(20)31(34-26)22-12-7-13-23-30(22)33(24)25-15-6-11-21-19-9-2-4-17-27(19)35-32(23)29(21)25/h1-17H.
What are the key properties of 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?
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 has a molecular weight of 477.23 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167362148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).