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

C51H59BrN4 — CID 88955329

IUPAC2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(C)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1C2=C(C#N)C#N
InChIInChI=1S/C51H59BrN4/c1-4-6-8-10-12-14-16-18-20-22-24-42-48-40-28-26-36(3)30-44(40)46(37(32-53)33-54)50(48)43(25-23-21-19-17-15-13-11-9-7-5-2)49-41-29-27-39(52)31-45(41)47(51(42)49)38(34-55)35-56/h26-31H,4-25H2,1-3H3
InChIKeyAUUGORUZXQUQJG-UHFFFAOYSA-N
MW807.96 g/mol
LogP15.34
Rot. Bonds22

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

2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 88955329) has the molecular formula C51H59BrN4 and a molecular weight of 807.96 g/mol. Its IUPAC name is 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID88955329
Molecular FormulaC51H59BrN4
Molecular Weight807.96 g/mol
Exact Mass806.39
IUPAC Name2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(C)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1C2=C(C#N)C#N
InChIInChI=1S/C51H59BrN4/c1-4-6-8-10-12-14-16-18-20-22-24-42-48-40-28-26-36(3)30-44(40)46(37(32-53)33-54)50(48)43(25-23-21-19-17-15-13-11-9-7-5-2)49-41-29-27-39(52)31-45(41)47(51(42)49)38(34-55)35-56/h26-31H,4-25H2,1-3H3
InChIKeyAUUGORUZXQUQJG-UHFFFAOYSA-N
XLogP15.34
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile
CID 89208290
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955319
2-[12-(dicyanomethylidene)-2,5,8,11-tetramethylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955320
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
2-[5-bromo-1-[(2,4-dimethylphenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 1426006
2,7,9,9-tetrabromo-1-pentylfluorene
CID 171476722
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 88955329) is 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(C)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1C2=C(C#N)C#N.
What is the InChIKey of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is AUUGORUZXQUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BrN4/c1-4-6-8-10-12-14-16-18-20-22-24-42-48-40-28-26-36(3)30-44(40)46(37(32-53)33-54)50(48)43(25-23-21-19-17-15-13-11-9-7-5-2)49-41-29-27-39(52)31-45(41)47(51(42)49)38(34-55)35-56/h26-31H,4-25H2,1-3H3.
What are the key properties of 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 807.96 g/mol, XLogP of 15.34, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 88955329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).