6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione

C30H16F36N4PoS6 — CID 149369515

About 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione

6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione (PubChem CID 149369515) has the molecular formula C30H16F36N4PoS6 and a molecular weight of 1517.82 g/mol. Its IUPAC name is 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione.

Molecular Properties

• Compound Name: 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione
• PubChem CID: 149369515
• Molecular Formula: C30H16F36N4PoS6
• Molecular Weight: 1517.82 g/mol
• Exact Mass: 1516.89
• IUPAC Name: 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c2c(n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S)S[Po]1(S2)Sc2c(n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)n2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S1
• InChI: InChI=1S/2C15H10F18N2S3.Po/c2*16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33;/h2*36-37H,1-4H2;/q;;+4/p-4
• InChIKey: YJNIWZWAVZWZKU-UHFFFAOYSA-J
• XLogP: 17.32
• TPSA: 19.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1517.82
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione?

The IUPAC name of 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione (CID 149369515) is 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione.

What is the SMILES notation for 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione?

The canonical SMILES for 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1c2c(n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S)S[Po]1(S2)Sc2c(n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=S)n2CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S1.

What is the InChIKey of 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione?

The InChIKey is YJNIWZWAVZWZKU-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H10F18N2S3.Po/c2*16-8(17,10(20,21)12(24,25)14(28,29)30)1-3-34-5(36)6(37)35(7(34)38)4-2-9(18,19)11(22,23)13(26,27)15(31,32)33;/h2*36-37H,1-4H2;/q;;+4/p-4.

What are the key properties of 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione?

6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione has a molecular weight of 1517.82 g/mol, XLogP of 17.32, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione is sourced from PubChem (CID 149369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).