2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C27H10FIN4 — CID 163932478

IUPAC2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESC=Ic1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(F)cc1C3=C(C#N)C#N
InChIInChI=1S/C27H10FIN4/c1-29-17-3-5-19-21-8-20-18-4-2-16(28)6-22(18)26(14(10-30)11-31)24(20)9-25(21)27(23(19)7-17)15(12-32)13-33/h2-9H,1H2
InChIKeyRJWAWGPWMZSRGG-UHFFFAOYSA-N
MW536.31 g/mol
LogP6.06
Rot. Bonds1

About 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 163932478) has the molecular formula C27H10FIN4 and a molecular weight of 536.31 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID163932478
Molecular FormulaC27H10FIN4
Molecular Weight536.31 g/mol
Exact Mass535.99
IUPAC Name2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESC=Ic1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(F)cc1C3=C(C#N)C#N
InChIInChI=1S/C27H10FIN4/c1-29-17-3-5-19-21-8-20-18-4-2-16(28)6-22(18)26(14(10-30)11-31)24(20)9-25(21)27(23(19)7-17)15(12-32)13-33/h2-9H,1H2
InChIKeyRJWAWGPWMZSRGG-UHFFFAOYSA-N
XLogP6.06
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.31
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
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)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 139501644
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[2,8-bis[3,5-bis(trifluoromethyl)benzoyl]-10-(dicyanomethylidene)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 139501730
2-[10-(dicyanomethylidene)-8-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2-(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 165019148
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
2-(2,7-ditert-butylfluoren-9-ylidene)propanedinitrile
CID 88942701
9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
2-[26-(dicyanomethylidene)-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
CID 87431317
2-(2,7-diethylfluoren-9-ylidene)propanedinitrile
CID 89009110
2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
CID 166814027

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 163932478) is 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is C=Ic1ccc2c(c1)C(=C(C#N)C#N)c1cc3c(cc1-2)-c1ccc(F)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is RJWAWGPWMZSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10FIN4/c1-29-17-3-5-19-21-8-20-18-4-2-16(28)6-22(18)26(14(10-30)11-31)24(20)9-25(21)27(23(19)7-17)15(12-32)13-33/h2-9H,1H2.
What are the key properties of 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 536.31 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2-fluoro-8-(methylidene-λ3-iodanyl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 163932478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).