2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide

C32H42N4O8 — CID 2775513

IUPAC2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C32H42N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-32(38)27-21-23(34(39)40)19-25-29(27)30-26(31(25)37)20-24(35(41)42)22-28(30)36(43)44/h19-22H,2-18H2,1H3,(H,33,38)
InChIKeyZXGXTPKJPUDICA-UHFFFAOYSA-N
MW610.71 g/mol
LogP8.61
Rot. Bonds21

About 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide

2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide (PubChem CID 2775513) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide.

Molecular Properties

Compound Name2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
PubChem CID2775513
Molecular FormulaC32H42N4O8
Molecular Weight610.71 g/mol
Exact Mass610.30
IUPAC Name2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C32H42N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-32(38)27-21-23(34(39)40)19-25-29(27)30-26(31(25)37)20-24(35(41)42)22-28(30)36(43)44/h19-22H,2-18H2,1H3,(H,33,38)
InChIKeyZXGXTPKJPUDICA-UHFFFAOYSA-N
XLogP8.61
TPSA175.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
CID 4121159
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
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

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide?
The IUPAC name of 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide (CID 2775513) is 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide.
What is the SMILES notation for 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide?
The canonical SMILES for 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O.
What is the InChIKey of 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide?
The InChIKey is ZXGXTPKJPUDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-32(38)27-21-23(34(39)40)19-25-29(27)30-26(31(25)37)20-24(35(41)42)22-28(30)36(43)44/h19-22H,2-18H2,1H3,(H,33,38).
What are the key properties of 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide?
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 8.61, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide is sourced from PubChem (CID 2775513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).