2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile

C58H62N4S2 — CID 88955319

IUPAC2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(-c4cccs4)cc1C3=C(C#N)C#N)-c1ccc(-c3cccs3)cc1C2=C(C#N)C#N
InChIInChI=1S/C58H62N4S2/c1-3-5-7-9-11-13-15-17-19-21-25-47-55-45-31-29-41(51-27-23-33-63-51)35-49(45)54(44(39-61)40-62)58(55)48(26-22-20-18-16-14-12-10-8-6-4-2)56-46-32-30-42(52-28-24-34-64-52)36-50(46)53(57(47)56)43(37-59)38-60/h23-24,27-36H,3-22,25-26H2,1-2H3
InChIKeySLOOBIHAXXPWGU-UHFFFAOYSA-N
MW879.30 g/mol
LogP17.73
Rot. Bonds24

About 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile

2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 88955319) has the molecular formula C58H62N4S2 and a molecular weight of 879.30 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID88955319
Molecular FormulaC58H62N4S2
Molecular Weight879.30 g/mol
Exact Mass878.44
IUPAC Name2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(-c4cccs4)cc1C3=C(C#N)C#N)-c1ccc(-c3cccs3)cc1C2=C(C#N)C#N
InChIInChI=1S/C58H62N4S2/c1-3-5-7-9-11-13-15-17-19-21-25-47-55-45-31-29-41(51-27-23-33-63-51)35-49(45)54(44(39-61)40-62)58(55)48(26-22-20-18-16-14-12-10-8-6-4-2)56-46-32-30-42(52-28-24-34-64-52)36-50(46)53(57(47)56)43(37-59)38-60/h23-24,27-36H,3-22,25-26H2,1-2H3
InChIKeySLOOBIHAXXPWGU-UHFFFAOYSA-N
XLogP17.73
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.30
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 88955319) is 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(-c4cccs4)cc1C3=C(C#N)C#N)-c1ccc(-c3cccs3)cc1C2=C(C#N)C#N.
What is the InChIKey of 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is SLOOBIHAXXPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N4S2/c1-3-5-7-9-11-13-15-17-19-21-25-47-55-45-31-29-41(51-27-23-33-63-51)35-49(45)54(44(39-61)40-62)58(55)48(26-22-20-18-16-14-12-10-8-6-4-2)56-46-32-30-42(52-28-24-34-64-52)36-50(46)53(57(47)56)43(37-59)38-60/h23-24,27-36H,3-22,25-26H2,1-2H3.
What are the key properties of 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 879.30 g/mol, XLogP of 17.73, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 88955319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).