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

C34H7F17N4O3 — CID 158119588

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158119588) has the molecular formula C34H7F17N4O3 and a molecular weight of 842.42 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158119588
• Molecular Formula: C34H7F17N4O3
• Molecular Weight: 842.42 g/mol
• Exact Mass: 842.02
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(OC(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(OC(F)(F)F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F
• InChI: InChI=1S/C34H7F17N4O3/c1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)57-33(46,47)48)13-5-11(9(6-52)7-53)28(56-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)58-34(49,50)51/h4-5H2,1H3
• InChIKey: VIXCDUFVJVOLAP-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.42
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158119588) is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(OC(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(OC(F)(F)F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.

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

The InChIKey is VIXCDUFVJVOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H7F17N4O3/c1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)57-33(46,47)48)13-5-11(9(6-52)7-53)28(56-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)58-34(49,50)51/h4-5H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 842.42 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158119588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).