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

C24H14BNOS2 — CID 167362124

IUPAC15λ4,26-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
SMILESO=S1c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43
InChIInChI=1S/C24H14BNOS2/c27-29-21-12-6-4-10-19(21)26-18-9-3-2-8-17(18)25-23-16(13-14-22(29)24(23)26)15-7-1-5-11-20(15)28-25/h1-14H
InChIKeyAZFJJHJGAPIDEZ-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.83
Rot. Bonds

About 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

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 (PubChem CID 167362124) has the molecular formula C24H14BNOS2 and a molecular weight of 407.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15λ4,26-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
PubChem CID167362124
Molecular FormulaC24H14BNOS2
Molecular Weight407.33 g/mol
Exact Mass407.06
IUPAC Name15λ4,26-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
SMILESO=S1c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43
InChIInChI=1S/C24H14BNOS2/c27-29-21-12-6-4-10-19(21)26-18-9-3-2-8-17(18)25-23-16(13-14-22(29)24(23)26)15-7-1-5-11-20(15)28-25/h1-14H
InChIKeyAZFJJHJGAPIDEZ-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
cobalt;10-oxothioxanthen-9-one
CID 158047817
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
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(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
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
17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
CID 164809042
10-[(Z)-prop-1-enyl]phenothiazine 5-oxide
CID 14397847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43.
What is the InChIKey of 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?
The InChIKey is AZFJJHJGAPIDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BNOS2/c27-29-21-12-6-4-10-19(21)26-18-9-3-2-8-17(18)25-23-16(13-14-22(29)24(23)26)15-7-1-5-11-20(15)28-25/h1-14H.
What are the key properties of 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?
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 has a molecular weight of 407.33 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167362124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).