5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione

C28H12O2S2 — CID 134692145

IUPAC5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione
SMILESO=c1c2cc3cc4c(cc3cc2c2sc3ccccc3c12)c(=O)c1c2ccccc2sc41
InChIInChI=1S/C28H12O2S2/c29-25-17-9-13-12-20-18(26(30)24-16-6-2-4-8-22(16)32-28(20)24)10-14(13)11-19(17)27-23(25)15-5-1-3-7-21(15)31-27/h1-12H
InChIKeyZFTZSFUKIFDFCD-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.48
Rot. Bonds

About 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione

5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione (PubChem CID 134692145) has the molecular formula C28H12O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione.

Molecular Properties

Compound Name5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione
PubChem CID134692145
Molecular FormulaC28H12O2S2
Molecular Weight444.54 g/mol
Exact Mass444.03
IUPAC Name5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione
SMILESO=c1c2cc3cc4c(cc3cc2c2sc3ccccc3c12)c(=O)c1c2ccccc2sc41
InChIInChI=1S/C28H12O2S2/c29-25-17-9-13-12-20-18(26(30)24-16-6-2-4-8-22(16)32-28(20)24)10-14(13)11-19(17)27-23(25)15-5-1-3-7-21(15)31-27/h1-12H
InChIKeyZFTZSFUKIFDFCD-UHFFFAOYSA-N
XLogP7.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione?
The IUPAC name of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione (CID 134692145) is 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione.
What is the SMILES notation for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione?
The canonical SMILES for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione is O=c1c2cc3cc4c(cc3cc2c2sc3ccccc3c12)c(=O)c1c2ccccc2sc41.
What is the InChIKey of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione?
The InChIKey is ZFTZSFUKIFDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12O2S2/c29-25-17-9-13-12-20-18(26(30)24-16-6-2-4-8-22(16)32-28(20)24)10-14(13)11-19(17)27-23(25)15-5-1-3-7-21(15)31-27/h1-12H.
What are the key properties of 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione?
5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione has a molecular weight of 444.54 g/mol, XLogP of 7.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione is sourced from PubChem (CID 134692145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).