3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile

C39H5F18N7 — CID 175631779

IUPAC3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C1C#N
InChIInChI=1S/C39H5F18N7/c40-34(41,42)22-1-13(2-23(35(43,44)45)32(22)38(52,53)54)26-19(10-62)17-5-18-28(15(6-58)7-59)27(20(11-63)30(18)21(12-64)31(17)29(26)16(8-60)9-61)14-3-24(36(46,47)48)33(39(55,56)57)25(4-14)37(49,50)51/h1-5H
InChIKeyUBVHWSVMILAEMK-UHFFFAOYSA-N
MW913.48 g/mol
LogP12.17
Rot. Bonds2

About 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile

3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile (PubChem CID 175631779) has the molecular formula C39H5F18N7 and a molecular weight of 913.48 g/mol. Its IUPAC name is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile.

Molecular Properties

Compound Name3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
PubChem CID175631779
Molecular FormulaC39H5F18N7
Molecular Weight913.48 g/mol
Exact Mass913.03
IUPAC Name3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
SMILESN#CC(C#N)=C1C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C1C#N
InChIInChI=1S/C39H5F18N7/c40-34(41,42)22-1-13(2-23(35(43,44)45)32(22)38(52,53)54)26-19(10-62)17-5-18-28(15(6-58)7-59)27(20(11-63)30(18)21(12-64)31(17)29(26)16(8-60)9-61)14-3-24(36(46,47)48)33(39(55,56)57)25(4-14)37(49,50)51/h1-5H
InChIKeyUBVHWSVMILAEMK-UHFFFAOYSA-N
XLogP12.17
TPSA166.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.48
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile?
The IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile (CID 175631779) is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile.
What is the SMILES notation for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile?
The canonical SMILES for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile is N#CC(C#N)=C1C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2)=C1C#N.
What is the InChIKey of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile?
The InChIKey is UBVHWSVMILAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H5F18N7/c40-34(41,42)22-1-13(2-23(35(43,44)45)32(22)38(52,53)54)26-19(10-62)17-5-18-28(15(6-58)7-59)27(20(11-63)30(18)21(12-64)31(17)29(26)16(8-60)9-61)14-3-24(36(46,47)48)33(39(55,56)57)25(4-14)37(49,50)51/h1-5H.
What are the key properties of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile?
3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile has a molecular weight of 913.48 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4,5-tris(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile is sourced from PubChem (CID 175631779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).