2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C30H10F14N4S2 — CID 159454118

About 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159454118) has the molecular formula C30H10F14N4S2 and a molecular weight of 756.54 g/mol. Its IUPAC name is 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159454118
• Molecular Formula: C30H10F14N4S2
• Molecular Weight: 756.54 g/mol
• Exact Mass: 756.01
• IUPAC Name: 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1C=c2c(c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c3c(c2-c2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)CC(=C(C#N)C#N)C=3)C1
• InChI: InChI=1S/C30H10F14N4S2/c1-47-30(48-2)16-5-20-21(6-16)27(15-9-24(33)29(25(34)10-15)50(40,41,42,43)44)19-4-13(17(11-45)12-46)3-18(19)26(20)14-7-22(31)28(23(32)8-14)49(35,36,37,38)39/h3,6-10H,4-5H2
• InChIKey: IGEYMDMRZSDFCY-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.54
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159454118) is 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1C=c2c(c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c3c(c2-c2cc(F)c(S(F)(F)(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-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is IGEYMDMRZSDFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10F14N4S2/c1-47-30(48-2)16-5-20-21(6-16)27(15-9-24(33)29(25(34)10-15)50(40,41,42,43)44)19-4-13(17(11-45)12-46)3-18(19)26(20)14-7-22(31)28(23(32)8-14)49(35,36,37,38)39/h3,6-10H,4-5H2.

What are the key properties of 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 756.54 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159454118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).