ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene

C44H38O3S — CID 142304497

About ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene

ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene (PubChem CID 142304497) has the molecular formula C44H38O3S and a molecular weight of 646.85 g/mol. Its IUPAC name is ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene.

Molecular Properties

• Compound Name: ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene
• PubChem CID: 142304497
• Molecular Formula: C44H38O3S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.25
• IUPAC Name: ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene
• SMILES: CC.CC.Cc1cc2c(c3c1Sc1ccccc1O3)C=Cc1cc3c(cc1C2(c1ccccc1)c1ccccc1)Oc1ccccc1O3
• InChI: InChI=1S/C40H26O3S.2C2H6/c1-25-22-31-29(38-39(25)44-37-19-11-10-18-34(37)43-38)21-20-26-23-35-36(42-33-17-9-8-16-32(33)41-35)24-30(26)40(31,27-12-4-2-5-13-27)28-14-6-3-7-15-28;2*1-2/h2-24H,1H3;2*1-2H3
• InChIKey: GAUNIXAMONJWDQ-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene?

The IUPAC name of ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene (CID 142304497) is ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene.

What is the SMILES notation for ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene?

The canonical SMILES for ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene is CC.CC.Cc1cc2c(c3c1Sc1ccccc1O3)C=Cc1cc3c(cc1C2(c1ccccc1)c1ccccc1)Oc1ccccc1O3.

What is the InChIKey of ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene?

The InChIKey is GAUNIXAMONJWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O3S.2C2H6/c1-25-22-31-29(38-39(25)44-37-19-11-10-18-34(37)43-38)21-20-26-23-35-36(42-33-17-9-8-16-32(33)41-35)24-30(26)40(31,27-12-4-2-5-13-27)28-14-6-3-7-15-28;2*1-2/h2-24H,1H3;2*1-2H3.

What are the key properties of ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene?

ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene has a molecular weight of 646.85 g/mol, XLogP of 13.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;30-methyl-2,2-diphenyl-6,13,21-trioxa-28-thiaheptacyclo[17.12.0.03,16.05,14.07,12.020,29.022,27]hentriaconta-1(19),3,5(14),7,9,11,15,17,20(29),22,24,26,30-tridecaene is sourced from PubChem (CID 142304497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).