16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one

C25H12BNOS2 — CID 169293267

IUPAC16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one
SMILESO=c1c2ccccc2c2ccc3c4c2n1-c1cccc2c1B4c1c(cccc1S3)S2
InChIInChI=1S/C25H12BNOS2/c28-25-15-6-2-1-5-13(15)14-11-12-20-23-24(14)27(25)16-7-3-8-17-21(16)26(23)22-18(29-17)9-4-10-19(22)30-20/h1-12H
InChIKeyQLFQHYLMGHZQDP-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.90
Rot. Bonds

About 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one

16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one (PubChem CID 169293267) has the molecular formula C25H12BNOS2 and a molecular weight of 417.32 g/mol. Its IUPAC name is 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one.

Molecular Properties

Compound Name16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one
PubChem CID169293267
Molecular FormulaC25H12BNOS2
Molecular Weight417.32 g/mol
Exact Mass417.05
IUPAC Name16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one
SMILESO=c1c2ccccc2c2ccc3c4c2n1-c1cccc2c1B4c1c(cccc1S3)S2
InChIInChI=1S/C25H12BNOS2/c28-25-15-6-2-1-5-13(15)14-11-12-20-23-24(14)27(25)16-7-3-8-17-21(16)26(23)22-18(29-17)9-4-10-19(22)30-20/h1-12H
InChIKeyQLFQHYLMGHZQDP-UHFFFAOYSA-N
XLogP3.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one with MolForge

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Related Compounds

23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739
8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102582942
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
21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
CID 162485416
15,49-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
CID 162485458
19-phenyl-14,19,26-triaza-1-boranonacyclo[16.14.2.12,6.07,12.015,33.020,25.026,34.027,32.014,35]pentatriaconta-2(35),3,5,7,9,11,15(33),16,18(34),20,22,24,27,29,31-pentadecaen-13-one
CID 169293236
15-(4-tert-butylphenyl)-1,15-diaza-8-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-dodecaen-26-one
CID 169293214
5-[3-(3-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293358
14-oxa-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-15,16-dione
CID 13077713
9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
CID 166586890
5-[3-(3-deuterio-5-triphenylen-2-ylphenyl)phenyl]-8,14,22-trithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293422
14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
CID 157456802

Frequently Asked Questions

What is the IUPAC name of 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one?
The IUPAC name of 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one (CID 169293267) is 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one.
What is the SMILES notation for 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one?
The canonical SMILES for 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one is O=c1c2ccccc2c2ccc3c4c2n1-c1cccc2c1B4c1c(cccc1S3)S2.
What is the InChIKey of 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one?
The InChIKey is QLFQHYLMGHZQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BNOS2/c28-25-15-6-2-1-5-13(15)14-11-12-20-23-24(14)27(25)16-7-3-8-17-21(16)26(23)22-18(29-17)9-4-10-19(22)30-20/h1-12H.
What are the key properties of 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one?
16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one has a molecular weight of 417.32 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,22-dithia-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.06,11.021,29.023,28]nonacosa-2(15),3(12),6,8,10,13,17,19,21(29),23,25,27-dodecaen-5-one is sourced from PubChem (CID 169293267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).