14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione

C26H14O2S2 — CID 70650465

IUPAC14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione
SMILESO=C1Cc2ccccc2-c2sc3cc4c5c(sc4cc3c21)-c1ccccc1CC5=O
InChIInChI=1S/C26H14O2S2/c27-19-9-13-5-1-3-7-15(13)25-23(19)17-11-22-18(12-21(17)29-25)24-20(28)10-14-6-2-4-8-16(14)26(24)30-22/h1-8,11-12H,9-10H2
InChIKeySJFUPWZTZSFUDV-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.93
Rot. Bonds

About 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione

14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione (PubChem CID 70650465) has the molecular formula C26H14O2S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione.

Molecular Properties

Compound Name14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione
PubChem CID70650465
Molecular FormulaC26H14O2S2
Molecular Weight422.53 g/mol
Exact Mass422.04
IUPAC Name14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione
SMILESO=C1Cc2ccccc2-c2sc3cc4c5c(sc4cc3c21)-c1ccccc1CC5=O
InChIInChI=1S/C26H14O2S2/c27-19-9-13-5-1-3-7-15(13)25-23(19)17-11-22-18(12-21(17)29-25)24-20(28)10-14-6-2-4-8-16(14)26(24)30-22/h1-8,11-12H,9-10H2
InChIKeySJFUPWZTZSFUDV-UHFFFAOYSA-N
XLogP6.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione?
The IUPAC name of 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione (CID 70650465) is 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione.
What is the SMILES notation for 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione?
The canonical SMILES for 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione is O=C1Cc2ccccc2-c2sc3cc4c5c(sc4cc3c21)-c1ccccc1CC5=O.
What is the InChIKey of 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione?
The InChIKey is SJFUPWZTZSFUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O2S2/c27-19-9-13-5-1-3-7-15(13)25-23(19)17-11-22-18(12-21(17)29-25)24-20(28)10-14-6-2-4-8-16(14)26(24)30-22/h1-8,11-12H,9-10H2.
What are the key properties of 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione?
14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione has a molecular weight of 422.53 g/mol, XLogP of 6.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,28-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),7,9,11,15,18(27),21,23,25-undecaene-5,19-dione is sourced from PubChem (CID 70650465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).