6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene

C24H13BS2 — CID 164930519

IUPAC6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccc4sc5ccccc5c4c3Sc3cccc-2c31
InChIInChI=1S/C24H13BS2/c1-3-9-17-14(6-1)15-8-5-11-21-23(15)25(17)18-12-13-20-22(24(18)27-21)16-7-2-4-10-19(16)26-20/h1-13H
InChIKeyDEZRULBILNHOOO-UHFFFAOYSA-N
MW376.31 g/mol
LogP5.02
Rot. Bonds

About 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene

6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene (PubChem CID 164930519) has the molecular formula C24H13BS2 and a molecular weight of 376.31 g/mol. Its IUPAC name is 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene.

Molecular Properties

Compound Name6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
PubChem CID164930519
Molecular FormulaC24H13BS2
Molecular Weight376.31 g/mol
Exact Mass376.06
IUPAC Name6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccc4sc5ccccc5c4c3Sc3cccc-2c31
InChIInChI=1S/C24H13BS2/c1-3-9-17-14(6-1)15-8-5-11-21-23(15)25(17)18-12-13-20-22(24(18)27-21)16-7-2-4-10-19(16)26-20/h1-13H
InChIKeyDEZRULBILNHOOO-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene with MolForge

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Related Compounds

15,21-bis(2-phenyldibenzothiophen-1-yl)-6,30-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171728666
1-phenyldibenzothiophene;hydrobromide
CID 174679709
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
21-(4-tert-butyl-2,6-diphenylphenyl)-18,24-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6,15-dithia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 176599838
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)dibenzothiophene
CID 176583173
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
1-[4-(trifluoromethyl)phenyl]dibenzothiophene
CID 158974890
19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
CID 171729158
12-phenyl-5-[3-[22-(2-phenylphenyl)-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaen-12-yl]phenyl]indolo[3,2-c]carbazole
CID 166016101
15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171729217
5,11,17-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174293634

Frequently Asked Questions

What is the IUPAC name of 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene?
The IUPAC name of 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene (CID 164930519) is 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene.
What is the SMILES notation for 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene?
The canonical SMILES for 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene is c1ccc2c(c1)B1c3ccc4sc5ccccc5c4c3Sc3cccc-2c31.
What is the InChIKey of 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene?
The InChIKey is DEZRULBILNHOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BS2/c1-3-9-17-14(6-1)15-8-5-11-21-23(15)25(17)18-12-13-20-22(24(18)27-21)16-7-2-4-10-19(16)26-20/h1-13H.
What are the key properties of 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene?
6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene has a molecular weight of 376.31 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dithia-1-boraheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene is sourced from PubChem (CID 164930519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).