2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C34H13F7N4O — CID 162558211

IUPAC2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(C2=CC=C(F)C(C(F)(F)F)C2)ccc1-3
InChIInChI=1S/C34H13F7N4O/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-7,9-11,29H,8H2
InChIKeyWVTZEWRZKJZKRC-UHFFFAOYSA-N
MW626.49 g/mol
LogP9.06
Rot. Bonds2

About 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 162558211) has the molecular formula C34H13F7N4O and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID162558211
Molecular FormulaC34H13F7N4O
Molecular Weight626.49 g/mol
Exact Mass626.10
IUPAC Name2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(C2=CC=C(F)C(C(F)(F)F)C2)ccc1-3
InChIInChI=1S/C34H13F7N4O/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-7,9-11,29H,8H2
InChIKeyWVTZEWRZKJZKRC-UHFFFAOYSA-N
XLogP9.06
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.49
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 162558211) is 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(C2=CC=C(F)C(C(F)(F)F)C2)ccc1-3.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is WVTZEWRZKJZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13F7N4O/c35-30-6-2-17(8-29(30)33(36,37)38)16-1-4-21-23-10-24-22-5-3-20(46-34(39,40)41)9-26(22)32(19(14-44)15-45)28(24)11-27(23)31(25(21)7-16)18(12-42)13-43/h1-7,9-11,29H,8H2.
What are the key properties of 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 626.49 g/mol, XLogP of 9.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 162558211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).