7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one

C26H24OS4 — CID 10322922

IUPAC7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one
SMILESO=C1CSCc2cccc3c2-c2cccc(c2)-c2c(cccc2CSC1)CSCSC3
InChIInChI=1S/C26H24OS4/c27-24-15-28-11-20-6-2-8-22-13-30-17-31-14-23-9-3-7-21(12-29-16-24)26(23)19-5-1-4-18(10-19)25(20)22/h1-10H,11-17H2
InChIKeyRDAVDAFNURKRKB-UHFFFAOYSA-N
MW480.75 g/mol
LogP7.51
Rot. Bonds

About 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one

7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one (PubChem CID 10322922) has the molecular formula C26H24OS4 and a molecular weight of 480.75 g/mol. Its IUPAC name is 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one.

Molecular Properties

Compound Name7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one
PubChem CID10322922
Molecular FormulaC26H24OS4
Molecular Weight480.75 g/mol
Exact Mass480.07
IUPAC Name7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one
SMILESO=C1CSCc2cccc3c2-c2cccc(c2)-c2c(cccc2CSC1)CSCSC3
InChIInChI=1S/C26H24OS4/c27-24-15-28-11-20-6-2-8-22-13-30-17-31-14-23-9-3-7-21(12-29-16-24)26(23)19-5-1-4-18(10-19)25(20)22/h1-10H,11-17H2
InChIKeyRDAVDAFNURKRKB-UHFFFAOYSA-N
XLogP7.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.75
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one?
The IUPAC name of 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one (CID 10322922) is 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one.
What is the SMILES notation for 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one?
The canonical SMILES for 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one is O=C1CSCc2cccc3c2-c2cccc(c2)-c2c(cccc2CSC1)CSCSC3.
What is the InChIKey of 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one?
The InChIKey is RDAVDAFNURKRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OS4/c27-24-15-28-11-20-6-2-8-22-13-30-17-31-14-23-9-3-7-21(12-29-16-24)26(23)19-5-1-4-18(10-19)25(20)22/h1-10H,11-17H2.
What are the key properties of 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one?
7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one has a molecular weight of 480.75 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,26,28-tetrathiapentacyclo[15.7.5.119,23.05,24.013,18]triaconta-1,3,5(24),13(18),14,16,19,21,23(30)-nonaen-9-one is sourced from PubChem (CID 10322922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).