9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide

C35H42N6O7 — CID 4121159

IUPAC9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N
InChIInChI=1S/C35H42N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-35(42)30-21-26(39(43)44)19-28-32(25(23-36)24-37)29-20-27(40(45)46)22-31(41(47)48)34(29)33(28)30/h19-22H,2-18H2,1H3,(H,38,42)
InChIKeyUPLSQQHGGPTFJL-UHFFFAOYSA-N
MW658.76 g/mol
LogP9.23
Rot. Bonds21

About 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide

9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide (PubChem CID 4121159) has the molecular formula C35H42N6O7 and a molecular weight of 658.76 g/mol. Its IUPAC name is 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide.

Molecular Properties

Compound Name9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
PubChem CID4121159
Molecular FormulaC35H42N6O7
Molecular Weight658.76 g/mol
Exact Mass658.31
IUPAC Name9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N
InChIInChI=1S/C35H42N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-35(42)30-21-26(39(43)44)19-28-32(25(23-36)24-37)29-20-27(40(45)46)22-31(41(47)48)34(29)33(28)30/h19-22H,2-18H2,1H3,(H,38,42)
InChIKeyUPLSQQHGGPTFJL-UHFFFAOYSA-N
XLogP9.23
TPSA206.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
CID 2775737
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 102039467
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520

Frequently Asked Questions

What is the IUPAC name of 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide?
The IUPAC name of 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide (CID 4121159) is 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide.
What is the SMILES notation for 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide?
The canonical SMILES for 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C(C#N)C#N.
What is the InChIKey of 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide?
The InChIKey is UPLSQQHGGPTFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-35(42)30-21-26(39(43)44)19-28-32(25(23-36)24-37)29-20-27(40(45)46)22-31(41(47)48)34(29)33(28)30/h19-22H,2-18H2,1H3,(H,38,42).
What are the key properties of 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide?
9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide has a molecular weight of 658.76 g/mol, XLogP of 9.23, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide is sourced from PubChem (CID 4121159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).