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

C32H10F10N4O4S2 — CID 158024639

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

2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158024639) has the molecular formula C32H10F10N4O4S2 and a molecular weight of 768.57 g/mol. Its IUPAC name is 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158024639
• Molecular Formula: C32H10F10N4O4S2
• Molecular Weight: 768.57 g/mol
• Exact Mass: 768.00
• IUPAC Name: 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1C=c2c(c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c2-c2cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c2)CC(=C(C#N)C#N)C=3)C1
• InChI: InChI=1S/C32H10F10N4O4S2/c1-45-30(46-2)16-5-20-21(6-16)27(15-9-24(35)29(25(36)10-15)52(49,50)32(40,41)42)19-4-13(17(11-43)12-44)3-18(19)26(20)14-7-22(33)28(23(34)8-14)51(47,48)31(37,38)39/h3,6-10H,4-5H2
• InChIKey: AUUGGTWOJLKCMQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 124.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.57
LogP ≤ 5	6.23
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)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158024639) is 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-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)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1C=c2c(c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c2-c2cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c2)CC(=C(C#N)C#N)C=3)C1.

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

The InChIKey is AUUGGTWOJLKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F10N4O4S2/c1-45-30(46-2)16-5-20-21(6-16)27(15-9-24(35)29(25(36)10-15)52(49,50)32(40,41)42)19-4-13(17(11-43)12-44)3-18(19)26(20)14-7-22(33)28(23(34)8-14)51(47,48)31(37,38)39/h3,6-10H,4-5H2.

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

2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 768.57 g/mol, XLogP of 6.23, 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)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158024639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).