2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C133H57F15N18S — CID 158865918

About 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158865918) has the molecular formula C133H57F15N18S and a molecular weight of 2224.08 g/mol. Its IUPAC name is 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158865918
• Molecular Formula: C133H57F15N18S
• Molecular Weight: 2224.08 g/mol
• Exact Mass: 2222.45
• IUPAC Name: 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1cc(F)c(F)c(F)c1)CC(=C(C#N)C#N)C=3c1cc(F)c(F)c(F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(S(F)(F)(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc(F)c(F)c1)CC(=C(C#N)C#N)C=3c1ccc(F)c(F)c1
• InChI: InChI=1S/C45H23F5N6S.C44H16F6N6.C44H18F4N6/c1-26-4-10-29(11-5-26)42-38(45(55-2)56-3)21-37-41(31-14-8-28(23-52)9-15-31)43-36(40(44(37)42)30-12-6-27(22-51)7-13-30)20-35(33(24-53)25-54)39(43)32-16-18-34(19-17-32)57(46,47,48,49)50;1-55-44(56-2)31-16-30-37(24-9-5-22(18-52)6-10-24)40-29(15-28(27(19-53)20-54)38(40)25-11-32(45)42(49)33(46)12-25)36(23-7-3-21(17-51)4-8-23)41(30)39(31)26-13-34(47)43(50)35(48)14-26;1-53-44(54-2)33-18-32-39(26-9-5-24(20-50)6-10-26)42-31(17-30(29(21-51)22-52)40(42)27-11-13-34(45)36(47)15-27)38(25-7-3-23(19-49)4-8-25)43(32)41(33)28-12-14-35(46)37(48)16-28/h4-19H,20-21H2,1H3;3-14H,15-16H2;3-16H,17-18H2
• InChIKey: JBFPMLCZVHAEGO-UHFFFAOYSA-N
• XLogP: 27.36
• TPSA: 311.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.08
LogP ≤ 5	27.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158865918) is 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1cc(F)c(F)c(F)c1)CC(=C(C#N)C#N)C=3c1cc(F)c(F)c(F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(S(F)(F)(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc(F)c(F)c1)CC(=C(C#N)C#N)C=3c1ccc(F)c(F)c1.

What is the InChIKey of 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is JBFPMLCZVHAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23F5N6S.C44H16F6N6.C44H18F4N6/c1-26-4-10-29(11-5-26)42-38(45(55-2)56-3)21-37-41(31-14-8-28(23-52)9-15-31)43-36(40(44(37)42)30-12-6-27(22-51)7-13-30)20-35(33(24-53)25-54)39(43)32-16-18-34(19-17-32)57(46,47,48,49)50;1-55-44(56-2)31-16-30-37(24-9-5-22(18-52)6-10-24)40-29(15-28(27(19-53)20-54)38(40)25-11-32(45)42(49)33(46)12-25)36(23-7-3-21(17-51)4-8-23)41(30)39(31)26-13-34(47)43(50)35(48)14-26;1-53-44(54-2)33-18-32-39(26-9-5-24(20-50)6-10-26)42-31(17-30(29(21-51)22-52)40(42)27-11-13-34(45)36(47)15-27)38(25-7-3-23(19-49)4-8-25)43(32)41(33)28-12-14-35(46)37(48)16-28/h4-19H,20-21H2,1H3;3-14H,15-16H2;3-16H,17-18H2.

What are the key properties of 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2224.08 g/mol, XLogP of 27.36, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(4-cyanophenyl)-3,7-bis(3,4-difluorophenyl)-6-(diisocyanomethylidene)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-3,7-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158865918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).