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

C48H24O4S8 — CID 139175708

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 139175708) has the molecular formula C48H24O4S8 and a molecular weight of 921.25 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 Name: 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: 139175708
• Molecular Formula: C48H24O4S8
• Molecular Weight: 921.25 g/mol
• Exact Mass: 919.94
• IUPAC Name: 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
• SMILES: c1cc2sc3cccc4sc5cccc6sc7cccc(sc(c1)c2oc34)c7oc65.c1cc2sc3cccc4sc5cccc6sc7cccc(sc(c1)c2oc34)c7oc65
• InChI: InChI=1S/2C24H12O2S4/c2*1-5-13-21-17(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/h2*1-12H
• InChIKey: QPAZLMNTBQYUQB-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 52.56 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.25
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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 139175708) 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.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 QPAZLMNTBQYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H12O2S4/c2*1-5-13-21-17(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/h2*1-12H.

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 921.25 g/mol, XLogP of 19.45, 0 rotatable bonds, 0 hydrogen bond donors, and 12 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 139175708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).