2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile

C41H18F8N4 — CID 162609262

IUPAC2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
SMILESCC12CC3=C(C=C1C(=C(C#N)C#N)c1cc(-c4ccc(F)c(C(F)(F)F)c4)ccc12)C(=C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc13
InChIInChI=1S/C41H18F8N4/c1-39-15-30-26-6-2-20(22-4-8-35(42)32(12-22)40(44,45)46)10-27(26)37(24(16-50)17-51)28(30)14-34(39)38(25(18-52)19-53)29-11-21(3-7-31(29)39)23-5-9-36(43)33(13-23)41(47,48)49/h2-14H,15H2,1H3
InChIKeyIMFUQCAAKCXXCE-UHFFFAOYSA-N
MW718.61 g/mol
LogP11.01
Rot. Bonds2

About 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile

2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile (PubChem CID 162609262) has the molecular formula C41H18F8N4 and a molecular weight of 718.61 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
PubChem CID162609262
Molecular FormulaC41H18F8N4
Molecular Weight718.61 g/mol
Exact Mass718.14
IUPAC Name2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
SMILESCC12CC3=C(C=C1C(=C(C#N)C#N)c1cc(-c4ccc(F)c(C(F)(F)F)c4)ccc12)C(=C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc13
InChIInChI=1S/C41H18F8N4/c1-39-15-30-26-6-2-20(22-4-8-35(42)32(12-22)40(44,45)46)10-27(26)37(24(16-50)17-51)28(30)14-34(39)38(25(18-52)19-53)29-11-21(3-7-31(29)39)23-5-9-36(43)33(13-23)41(47,48)49/h2-14H,15H2,1H3
InChIKeyIMFUQCAAKCXXCE-UHFFFAOYSA-N
XLogP11.01
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.61
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile (CID 162609262) is 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile is CC12CC3=C(C=C1C(=C(C#N)C#N)c1cc(-c4ccc(F)c(C(F)(F)F)c4)ccc12)C(=C(C#N)C#N)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc13.
What is the InChIKey of 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The InChIKey is IMFUQCAAKCXXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F8N4/c1-39-15-30-26-6-2-20(22-4-8-35(42)32(12-22)40(44,45)46)10-27(26)37(24(16-50)17-51)28(30)14-34(39)38(25(18-52)19-53)29-11-21(3-7-31(29)39)23-5-9-36(43)33(13-23)41(47,48)49/h2-14H,15H2,1H3.
What are the key properties of 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile has a molecular weight of 718.61 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(dicyanomethylidene)-2,8-bis[4-fluoro-3-(trifluoromethyl)phenyl]-5a-methyl-5H-indeno[2,1-b]fluoren-10-ylidene]propanedinitrile is sourced from PubChem (CID 162609262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).