13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide

C40H18F4O2S2 — CID 155086901

About 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide

13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide (PubChem CID 155086901) has the molecular formula C40H18F4O2S2 and a molecular weight of 670.71 g/mol. Its IUPAC name is 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide.

Molecular Properties

• Compound Name: 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide
• PubChem CID: 155086901
• Molecular Formula: C40H18F4O2S2
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.07
• IUPAC Name: 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide
• SMILES: O=S1(=O)C2=C(C(c3cc(F)cc(F)c3)=c3cc4cc5c(cc4cc32)=C(c2cc(F)cc(F)c2)c2c-5sc3ccccc23)c2ccccc21
• InChI: InChI=1S/C40H18F4O2S2/c41-23-9-21(10-24(42)17-23)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)47-39)36(22-11-25(43)18-26(44)12-22)38-28-6-2-4-8-34(28)48(45,46)40(32)38/h1-18H
• InChIKey: PWPQJOKBYJWKFN-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 34.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide?

The IUPAC name of 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide (CID 155086901) is 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide.

What is the SMILES notation for 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide?

The canonical SMILES for 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide is O=S1(=O)C2=C(C(c3cc(F)cc(F)c3)=c3cc4cc5c(cc4cc32)=C(c2cc(F)cc(F)c2)c2c-5sc3ccccc23)c2ccccc21.

What is the InChIKey of 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide?

The InChIKey is PWPQJOKBYJWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F4O2S2/c41-23-9-21(10-24(42)17-23)35-29-13-20-16-32-30(14-19(20)15-31(29)39-37(35)27-5-1-3-7-33(27)47-39)36(22-11-25(43)18-26(44)12-22)38-28-6-2-4-8-34(28)48(45,46)40(32)38/h1-18H.

What are the key properties of 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide?

13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide has a molecular weight of 670.71 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13,28-bis(3,5-difluorophenyl)-5λ6,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5-dioxide is sourced from PubChem (CID 155086901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).