13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene

C24H12O2S4 — CID 139175709

IUPAC13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
SMILESc1cc2sc3cccc4sc5cccc6sc7cccc(sc(c1)c2oc34)c7oc65
InChIInChI=1S/C24H12O2S4/c1-5-13-21-17(9-1)29-18-10-3-7-15-23(18)26-24-16(28-15)8-4-12-20(24)30-19-11-2-6-14(27-13)22(19)25-21/h1-12H
InChIKeyRYLWQWRYYHEENE-UHFFFAOYSA-N
MW460.63 g/mol
LogP9.72
Rot. Bonds

About 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene

13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene (PubChem CID 139175709) has the molecular formula C24H12O2S4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene.

Molecular Properties

Compound Name13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
PubChem CID139175709
Molecular FormulaC24H12O2S4
Molecular Weight460.63 g/mol
Exact Mass459.97
IUPAC Name13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
SMILESc1cc2sc3cccc4sc5cccc6sc7cccc(sc(c1)c2oc34)c7oc65
InChIInChI=1S/C24H12O2S4/c1-5-13-21-17(9-1)29-18-10-3-7-15-23(18)26-24-16(28-15)8-4-12-20(24)30-19-11-2-6-14(27-13)22(19)25-21/h1-12H
InChIKeyRYLWQWRYYHEENE-UHFFFAOYSA-N
XLogP9.72
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The IUPAC name of 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene (CID 139175709) is 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene.
What is the SMILES notation for 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The canonical SMILES for 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene is c1cc2sc3cccc4sc5cccc6sc7cccc(sc(c1)c2oc34)c7oc65.
What is the InChIKey of 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The InChIKey is RYLWQWRYYHEENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O2S4/c1-5-13-21-17(9-1)29-18-10-3-7-15-23(18)26-24-16(28-15)8-4-12-20(24)30-19-11-2-6-14(27-13)22(19)25-21/h1-12H.
What are the key properties of 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene has a molecular weight of 460.63 g/mol, XLogP of 9.72, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene is sourced from PubChem (CID 139175709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).