(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile

C58H22F6N10O2 — CID 155139741

IUPAC(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=C(c2ccccn2)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H22F6N10O2/c59-57(60,61)75-39-11-7-35(8-12-39)47-53-43(29-71)49(45-5-1-3-15-73-45)51(41(27-69)37-19-31(23-65)17-32(20-37)24-66)55(53)48(36-9-13-40(14-10-36)76-58(62,63)64)54-44(30-72)50(46-6-2-4-16-74-46)52(56(47)54)42(28-70)38-21-33(25-67)18-34(22-38)26-68/h1-22H/b51-41+,52-42+
InChIKeyQQYSVGLZLQPJDW-LALCGSRASA-N
MW1004.87 g/mol
LogP12.86
Rot. Bonds8

About (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile

(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile (PubChem CID 155139741) has the molecular formula C58H22F6N10O2 and a molecular weight of 1004.87 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
PubChem CID155139741
Molecular FormulaC58H22F6N10O2
Molecular Weight1004.87 g/mol
Exact Mass1004.18
IUPAC Name(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
SMILESN#CC1=C(c2ccccn2)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H22F6N10O2/c59-57(60,61)75-39-11-7-35(8-12-39)47-53-43(29-71)49(45-5-1-3-15-73-45)51(41(27-69)37-19-31(23-65)17-32(20-37)24-66)55(53)48(36-9-13-40(14-10-36)76-58(62,63)64)54-44(30-72)50(46-6-2-4-16-74-46)52(56(47)54)42(28-70)38-21-33(25-67)18-34(22-38)26-68/h1-22H/b51-41+,52-42+
InChIKeyQQYSVGLZLQPJDW-LALCGSRASA-N
XLogP12.86
TPSA234.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.87
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile with MolForge

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Related Compounds

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3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
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2-[2,6-Bis(4-methoxyphenyl)phenyl]pyridine
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2-[3-[Difluoro-(4-methoxyphenyl)methyl]-4-methylphenyl]pyridine
CID 162398388
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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile?
The IUPAC name of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile (CID 155139741) is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile is N#CC1=C(c2ccccn2)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c1c(-c1ccc(OC(F)(F)F)cc1)c1c(c2-c2ccc(OC(F)(F)F)cc2)C(C#N)=C(c2ccccn2)/C1=C(/C#N)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile?
The InChIKey is QQYSVGLZLQPJDW-LALCGSRASA-N. The full InChI is InChI=1S/C58H22F6N10O2/c59-57(60,61)75-39-11-7-35(8-12-39)47-53-43(29-71)49(45-5-1-3-15-73-45)51(41(27-69)37-19-31(23-65)17-32(20-37)24-66)55(53)48(36-9-13-40(14-10-36)76-58(62,63)64)54-44(30-72)50(46-6-2-4-16-74-46)52(56(47)54)42(28-70)38-21-33(25-67)18-34(22-38)26-68/h1-22H/b51-41+,52-42+.
What are the key properties of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile?
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile has a molecular weight of 1004.87 g/mol, XLogP of 12.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2,6-dipyridin-2-yl-4,8-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 155139741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).