2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C32H8F12N4O4S2 — CID 159843050

About 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159843050) has the molecular formula C32H8F12N4O4S2 and a molecular weight of 804.55 g/mol. Its IUPAC name is 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159843050
• Molecular Formula: C32H8F12N4O4S2
• Molecular Weight: 804.55 g/mol
• Exact Mass: 803.98
• IUPAC Name: 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c4)c2=C1F)CC(=C(C#N)C#N)C=3F
• InChI: InChI=1S/C32H8F12N4O4S2/c1-47-30(48-2)17-8-16-23(12-5-20(35)29(21(36)6-12)54(51,52)32(42,43)44)24-15(7-14(26(24)37)13(9-45)10-46)22(25(16)27(17)38)11-3-18(33)28(19(34)4-11)53(49,50)31(39,40)41/h3-6H,7-8H2
• InChIKey: WJJDPABZUJFKMJ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 124.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.55
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159843050) is 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c4)c2=C1F)CC(=C(C#N)C#N)C=3F.

What is the InChIKey of 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is WJJDPABZUJFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F12N4O4S2/c1-47-30(48-2)17-8-16-23(12-5-20(35)29(21(36)6-12)54(51,52)32(42,43)44)24-15(7-14(26(24)37)13(9-45)10-46)22(25(16)27(17)38)11-3-18(33)28(19(34)4-11)53(49,50)31(39,40)41/h3-6H,7-8H2.

What are the key properties of 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 804.55 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159843050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).