ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

C28H19BS — CID 156790811

IUPACethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC.c1cc2c3c(c1)-c1cccc4ccc5c(c14)B3c1c(ccc3cccc-2c13)S5
InChIInChI=1S/C26H13BS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3
InChIKeyDRYUFMMUEIXFRC-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.96
Rot. Bonds

About ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene

ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (PubChem CID 156790811) has the molecular formula C28H19BS and a molecular weight of 398.34 g/mol. Its IUPAC name is ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Nameethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
PubChem CID156790811
Molecular FormulaC28H19BS
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Nameethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
SMILESCC.c1cc2c3c(c1)-c1cccc4ccc5c(c14)B3c1c(ccc3cccc-2c13)S5
InChIInChI=1S/C26H13BS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3
InChIKeyDRYUFMMUEIXFRC-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 158956052
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
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CID 142369852
ethane;fluoranthene;triphenylene
CID 160720447
12-(2-pyren-1-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044680
fluoranthene
CID 139203734
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene
CID 163254601
18,24-diphenyl-18,24-diaza-1,4-diboraundecacyclo[17.15.1.13,11.02,17.04,33.05,10.06,31.023,35.025,34.027,32.015,36]hexatriaconta-2(17),3(36),5,7,9,11,13,15,19,21,23(35),25(34),26,28,30,32-hexadecaene
CID 156790835
12-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045389
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934

Frequently Asked Questions

What is the IUPAC name of ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The IUPAC name of ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene (CID 156790811) is ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene.
What is the SMILES notation for ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The canonical SMILES for ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is CC.c1cc2c3c(c1)-c1cccc4ccc5c(c14)B3c1c(ccc3cccc-2c13)S5.
What is the InChIKey of ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
The InChIKey is DRYUFMMUEIXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BS.C2H6/c1-4-14-10-12-20-25-22(14)16(6-1)18-8-3-9-19-17-7-2-5-15-11-13-21(28-20)26(23(15)17)27(25)24(18)19;1-2/h1-13H;1-2H3.
What are the key properties of ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene?
ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene has a molecular weight of 398.34 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-thia-1-boraoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene is sourced from PubChem (CID 156790811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).