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

C40H18F6N4O3 — CID 139501362

IUPAC2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C3=CCC(OC(F)(F)F)C=C3)ccc2-c2c1cc1c(c2O)-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N
InChIInChI=1S/C40H18F6N4O3/c41-39(42,43)52-26-7-1-20(2-8-26)22-5-11-28-30(13-22)34(24(16-47)17-48)32-15-33-35(25(18-49)19-50)31-14-23(6-12-29(31)37(33)38(51)36(28)32)21-3-9-27(10-4-21)53-40(44,45)46/h1-9,11-15,27,51H,10H2
InChIKeyFTGLSFCZTMJWRE-UHFFFAOYSA-N
MW716.60 g/mol
LogP9.87
Rot. Bonds4

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

2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile (PubChem CID 139501362) has the molecular formula C40H18F6N4O3 and a molecular weight of 716.60 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
PubChem CID139501362
Molecular FormulaC40H18F6N4O3
Molecular Weight716.60 g/mol
Exact Mass716.13
IUPAC Name2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C3=CCC(OC(F)(F)F)C=C3)ccc2-c2c1cc1c(c2O)-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N
InChIInChI=1S/C40H18F6N4O3/c41-39(42,43)52-26-7-1-20(2-8-26)22-5-11-28-30(13-22)34(24(16-47)17-48)32-15-33-35(25(18-49)19-50)31-14-23(6-12-29(31)37(33)38(51)36(28)32)21-3-9-27(10-4-21)53-40(44,45)46/h1-9,11-15,27,51H,10H2
InChIKeyFTGLSFCZTMJWRE-UHFFFAOYSA-N
XLogP9.87
TPSA133.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.60
LogP ≤ 59.87
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(13E)-13-(1-cyanoethylidene)-6,16-bis[4-(trifluoromethoxy)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 145303372
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
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
2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 134386329
2-[10-(dicyanomethylidene)-2,8-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 90206174
2-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
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
2-[3,6-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535635
2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 167255335
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733

Frequently Asked Questions

What is the IUPAC name of 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile (CID 139501362) is 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(C3=CCC(OC(F)(F)F)C=C3)ccc2-c2c1cc1c(c2O)-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=C(C#N)C#N.
What is the InChIKey of 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
The InChIKey is FTGLSFCZTMJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F6N4O3/c41-39(42,43)52-26-7-1-20(2-8-26)22-5-11-28-30(13-22)34(24(16-47)17-48)32-15-33-35(25(18-49)19-50)31-14-23(6-12-29(31)37(33)38(51)36(28)32)21-3-9-27(10-4-21)53-40(44,45)46/h1-9,11-15,27,51H,10H2.
What are the key properties of 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile has a molecular weight of 716.60 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(dicyanomethylidene)-5-hydroxy-2-[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-10-ylidene]propanedinitrile is sourced from PubChem (CID 139501362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).