1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid

C49H70N4O6 — CID 87814922

IUPAC1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc2c1-c1c(C(=O)O)c(CCCCCCCCCCCCCCCC)c([N+](=O)[O-])c(=C(C#N)C#N)c1=C2
InChIInChI=1S/C49H70N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-41(52(56)57)34-39-35-43-45(40(36-50)37-51)48(53(58)59)42(47(49(54)55)46(43)44(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32H2,1-2H3,(H,54,55)
InChIKeyPQHMEWBZDMBEFH-UHFFFAOYSA-N
MW811.12 g/mol
LogP13.26
Rot. Bonds33

About 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid

1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid (PubChem CID 87814922) has the molecular formula C49H70N4O6 and a molecular weight of 811.12 g/mol. Its IUPAC name is 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid.

Molecular Properties

Compound Name1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid
PubChem CID87814922
Molecular FormulaC49H70N4O6
Molecular Weight811.12 g/mol
Exact Mass810.53
IUPAC Name1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc2c1-c1c(C(=O)O)c(CCCCCCCCCCCCCCCC)c([N+](=O)[O-])c(=C(C#N)C#N)c1=C2
InChIInChI=1S/C49H70N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-41(52(56)57)34-39-35-43-45(40(36-50)37-51)48(53(58)59)42(47(49(54)55)46(43)44(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32H2,1-2H3,(H,54,55)
InChIKeyPQHMEWBZDMBEFH-UHFFFAOYSA-N
XLogP13.26
TPSA171.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid?
The IUPAC name of 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid (CID 87814922) is 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid.
What is the SMILES notation for 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid?
The canonical SMILES for 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid is CCCCCCCCCCCCCCCCc1cc([N+](=O)[O-])cc2c1-c1c(C(=O)O)c(CCCCCCCCCCCCCCCC)c([N+](=O)[O-])c(=C(C#N)C#N)c1=C2.
What is the InChIKey of 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid?
The InChIKey is PQHMEWBZDMBEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-41(52(56)57)34-39-35-43-45(40(36-50)37-51)48(53(58)59)42(47(49(54)55)46(43)44(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35H,3-32H2,1-2H3,(H,54,55).
What are the key properties of 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid?
1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid has a molecular weight of 811.12 g/mol, XLogP of 13.26, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dicyanomethylidene)-3,5-dihexadecyl-2,7-dinitrofluorene-4-carboxylic acid is sourced from PubChem (CID 87814922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).