2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile

C48H16F6N8O2 — CID 134300880

IUPAC2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(c2cc(-c3ccc(C#N)cc3)c(C3=C(C#N)c4cc(OC(F)(F)F)ccc4C3=C(C#N)C#N)cc2-c2ccc(C#N)cc2)=C(C#N)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C48H16F6N8O2/c49-47(50,51)63-31-9-11-33-37(13-31)41(23-61)45(43(33)29(19-57)20-58)39-16-36(28-7-3-26(18-56)4-8-28)40(15-35(39)27-5-1-25(17-55)2-6-27)46-42(24-62)38-14-32(64-48(52,53)54)10-12-34(38)44(46)30(21-59)22-60/h1-16H
InChIKeyCTOULPKICUMKKY-UHFFFAOYSA-N
MW850.70 g/mol
LogP11.06
Rot. Bonds6

About 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile

2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile (PubChem CID 134300880) has the molecular formula C48H16F6N8O2 and a molecular weight of 850.70 g/mol. Its IUPAC name is 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
PubChem CID134300880
Molecular FormulaC48H16F6N8O2
Molecular Weight850.70 g/mol
Exact Mass850.13
IUPAC Name2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(c2cc(-c3ccc(C#N)cc3)c(C3=C(C#N)c4cc(OC(F)(F)F)ccc4C3=C(C#N)C#N)cc2-c2ccc(C#N)cc2)=C(C#N)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C48H16F6N8O2/c49-47(50,51)63-31-9-11-33-37(13-31)41(23-61)45(43(33)29(19-57)20-58)39-16-36(28-7-3-26(18-56)4-8-28)40(15-35(39)27-5-1-25(17-55)2-6-27)46-42(24-62)38-14-32(64-48(52,53)54)10-12-34(38)44(46)30(21-59)22-60/h1-16H
InChIKeyCTOULPKICUMKKY-UHFFFAOYSA-N
XLogP11.06
TPSA208.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.70
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile (CID 134300880) is 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(c2cc(-c3ccc(C#N)cc3)c(C3=C(C#N)c4cc(OC(F)(F)F)ccc4C3=C(C#N)C#N)cc2-c2ccc(C#N)cc2)=C(C#N)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile?
The InChIKey is CTOULPKICUMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H16F6N8O2/c49-47(50,51)63-31-9-11-33-37(13-31)41(23-61)45(43(33)29(19-57)20-58)39-16-36(28-7-3-26(18-56)4-8-28)40(15-35(39)27-5-1-25(17-55)2-6-27)46-42(24-62)38-14-32(64-48(52,53)54)10-12-34(38)44(46)30(21-59)22-60/h1-16H.
What are the key properties of 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile?
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile has a molecular weight of 850.70 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 134300880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).