2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile

C48H59Br2N3 — CID 89208290

IUPAC2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(Br)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1/C2=C/N
InChIInChI=1S/C48H59Br2N3/c1-3-5-7-9-11-13-15-17-19-21-23-39-46-38-28-26-36(50)30-42(38)44(34(31-51)32-52)48(46)40(24-22-20-18-16-14-12-10-8-6-4-2)45-37-27-25-35(49)29-41(37)43(33-53)47(39)45/h25-30,33H,3-24,53H2,1-2H3/b43-33-
InChIKeyAMAIEFYHABXDGK-WQPPNGNMSA-N
MW837.83 g/mol
LogP15.30
Rot. Bonds22

About 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile

2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 89208290) has the molecular formula C48H59Br2N3 and a molecular weight of 837.83 g/mol. Its IUPAC name is 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile
PubChem CID89208290
Molecular FormulaC48H59Br2N3
Molecular Weight837.83 g/mol
Exact Mass835.31
IUPAC Name2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(Br)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1/C2=C/N
InChIInChI=1S/C48H59Br2N3/c1-3-5-7-9-11-13-15-17-19-21-23-39-46-38-28-26-36(50)30-42(38)44(34(31-51)32-52)48(46)40(24-22-20-18-16-14-12-10-8-6-4-2)45-37-27-25-35(49)29-41(37)43(33-53)47(39)45/h25-30,33H,3-24,53H2,1-2H3/b43-33-
InChIKeyAMAIEFYHABXDGK-WQPPNGNMSA-N
XLogP15.30
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.83
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-bromo-12-(dicyanomethylidene)-5,11-didodecyl-8-methylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955329
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
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-(4-hexylphenyl)fluoren-9-ol
CID 58556168
2,7,9,9-tetrabromo-1-pentylfluorene
CID 171476722
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile (CID 89208290) is 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile is CCCCCCCCCCCCc1c2c(c(CCCCCCCCCCCC)c3c1-c1ccc(Br)cc1C3=C(C#N)C#N)-c1ccc(Br)cc1/C2=C/N.
What is the InChIKey of 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is AMAIEFYHABXDGK-WQPPNGNMSA-N. The full InChI is InChI=1S/C48H59Br2N3/c1-3-5-7-9-11-13-15-17-19-21-23-39-46-38-28-26-36(50)30-42(38)44(34(31-51)32-52)48(46)40(24-22-20-18-16-14-12-10-8-6-4-2)45-37-27-25-35(49)29-41(37)43(33-53)47(39)45/h25-30,33H,3-24,53H2,1-2H3/b43-33-.
What are the key properties of 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile?
2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 837.83 g/mol, XLogP of 15.30, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-6-(aminomethylidene)-2,8-dibromo-5,11-didodecylindeno[1,2-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 89208290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).