2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C49H28F4N6O2 — CID 165068834

About 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 165068834) has the molecular formula C49H28F4N6O2 and a molecular weight of 808.79 g/mol. Its IUPAC name is 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 165068834
• Molecular Formula: C49H28F4N6O2
• Molecular Weight: 808.79 g/mol
• Exact Mass: 808.22
• IUPAC Name: 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CC1(C)C(/N=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)=Cc2cc3c(cc21)-c1cc2c(cc1C3(C)C)C=C(/N=C1\C(=O)c3cc(F)c(F)cc3C1=C(C#N)C#N)C2(C)C
• InChI: InChI=1S/C49H28F4N6O2/c1-47(2)33-7-21-9-39(58-43-41(23(17-54)18-55)27-13-35(50)37(52)15-29(27)45(43)60)48(3,4)31(21)11-25(33)26-12-32-22(8-34(26)47)10-40(49(32,5)6)59-44-42(24(19-56)20-57)28-14-36(51)38(53)16-30(28)46(44)61/h7-16H,1-6H3/b58-43-,59-44-
• InChIKey: VCBAESNPHYOGNW-MATJOSARSA-N
• XLogP: 10.09
• TPSA: 154.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.79
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 165068834) is 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)C(/N=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)=Cc2cc3c(cc21)-c1cc2c(cc1C3(C)C)C=C(/N=C1\C(=O)c3cc(F)c(F)cc3C1=C(C#N)C#N)C2(C)C.

What is the InChIKey of 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is VCBAESNPHYOGNW-MATJOSARSA-N. The full InChI is InChI=1S/C49H28F4N6O2/c1-47(2)33-7-21-9-39(58-43-41(23(17-54)18-55)27-13-35(50)37(52)15-29(27)45(43)60)48(3,4)31(21)11-25(33)26-12-32-22(8-34(26)47)10-40(49(32,5)6)59-44-42(24(19-56)20-57)28-14-36(51)38(53)16-30(28)46(44)61/h7-16H,1-6H3/b58-43-,59-44-.

What are the key properties of 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 808.79 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[16-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 165068834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).