16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene

C30H14S — CID 101442580

IUPAC16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene
SMILESc1cc2ccc3c4sc5c6ccc7cccc8ccc(c6c78)c5c4c4ccc(c1)c2c34
InChIInChI=1S/C30H14S/c1-3-15-7-11-19-25-21(13-9-17(5-1)23(15)25)29-27(19)28-20-12-8-16-4-2-6-18-10-14-22(30(28)31-29)26(20)24(16)18/h1-14H
InChIKeyXRMSUGTUFVOQTK-UHFFFAOYSA-N
MW406.51 g/mol
LogP9.29
Rot. Bonds

About 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene

16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene (PubChem CID 101442580) has the molecular formula C30H14S and a molecular weight of 406.51 g/mol. Its IUPAC name is 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene.

Molecular Properties

Compound Name16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene
PubChem CID101442580
Molecular FormulaC30H14S
Molecular Weight406.51 g/mol
Exact Mass406.08
IUPAC Name16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene
SMILESc1cc2ccc3c4sc5c6ccc7cccc8ccc(c6c78)c5c4c4ccc(c1)c2c34
InChIInChI=1S/C30H14S/c1-3-15-7-11-19-25-21(13-9-17(5-1)23(15)25)29-27(19)28-20-12-8-16-4-2-6-18-10-14-22(30(28)31-29)26(20)24(16)18/h1-14H
InChIKeyXRMSUGTUFVOQTK-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene?
The IUPAC name of 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene (CID 101442580) is 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene.
What is the SMILES notation for 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene?
The canonical SMILES for 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene is c1cc2ccc3c4sc5c6ccc7cccc8ccc(c6c78)c5c4c4ccc(c1)c2c34.
What is the InChIKey of 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene?
The InChIKey is XRMSUGTUFVOQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14S/c1-3-15-7-11-19-25-21(13-9-17(5-1)23(15)25)29-27(19)28-20-12-8-16-4-2-6-18-10-14-22(30(28)31-29)26(20)24(16)18/h1-14H.
What are the key properties of 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene?
16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene has a molecular weight of 406.51 g/mol, XLogP of 9.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thianonacyclo[19.6.2.24,7.02,17.03,15.05,14.06,11.018,28.025,29]hentriaconta-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26,30-pentadecaene is sourced from PubChem (CID 101442580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).