2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile

C46H21F3N4O — CID 88884319

IUPAC2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile
SMILESCc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)oc2cc3c(cc24)C(=C(C#N)C#N)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2-3)cc1
InChIInChI=1S/C46H21F3N4O/c1-24-2-4-25(5-3-24)27-8-12-32-34-18-42-36(16-40(34)44(38(32)14-27)29(20-50)21-51)37-17-41-35(19-43(37)54-42)33-13-9-28(15-39(33)45(41)30(22-52)23-53)26-6-10-31(11-7-26)46(47,48)49/h2-19H,1H3
InChIKeyOVICQYPGGXIHNF-UHFFFAOYSA-N
MW702.70 g/mol
LogP11.91
Rot. Bonds2

About 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile

2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile (PubChem CID 88884319) has the molecular formula C46H21F3N4O and a molecular weight of 702.70 g/mol. Its IUPAC name is 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile
PubChem CID88884319
Molecular FormulaC46H21F3N4O
Molecular Weight702.70 g/mol
Exact Mass702.17
IUPAC Name2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile
SMILESCc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)oc2cc3c(cc24)C(=C(C#N)C#N)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2-3)cc1
InChIInChI=1S/C46H21F3N4O/c1-24-2-4-25(5-3-24)27-8-12-32-34-18-42-36(16-40(34)44(38(32)14-27)29(20-50)21-51)37-17-41-35(19-43(37)54-42)33-13-9-28(15-39(33)45(41)30(22-52)23-53)26-6-10-31(11-7-26)46(47,48)49/h2-19H,1H3
InChIKeyOVICQYPGGXIHNF-UHFFFAOYSA-N
XLogP11.91
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 511.91
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'}

Analyze 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile?
The IUPAC name of 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile (CID 88884319) is 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile is Cc1ccc(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)oc2cc3c(cc24)C(=C(C#N)C#N)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2-3)cc1.
What is the InChIKey of 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile?
The InChIKey is OVICQYPGGXIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H21F3N4O/c1-24-2-4-25(5-3-24)27-8-12-32-34-18-42-36(16-40(34)44(38(32)14-27)29(20-50)21-51)37-17-41-35(19-43(37)54-42)33-13-9-28(15-39(33)45(41)30(22-52)23-53)26-6-10-31(11-7-26)46(47,48)49/h2-19H,1H3.
What are the key properties of 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile?
2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile has a molecular weight of 702.70 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[25-(dicyanomethylidene)-8-(4-methylphenyl)-22-[4-(trifluoromethyl)phenyl]-15-oxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-5-ylidene]propanedinitrile is sourced from PubChem (CID 88884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).