1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine

C34H45N5O6 — CID 2724328

IUPAC1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine
SMILESCCCC(CC)(CC)c1ccc(N(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(C(CC)(CC)CCC)cc2)cc1
InChIInChI=1S/C34H45N5O6/c1-7-21-33(9-3,10-4)25-13-17-27(18-14-25)36(28-19-15-26(16-20-28)34(11-5,12-6)22-8-2)35-32-30(38(42)43)23-29(37(40)41)24-31(32)39(44)45/h13-20,23-24,35H,7-12,21-22H2,1-6H3
InChIKeyAYKRMYXOWJDIFN-UHFFFAOYSA-N
MW619.76 g/mol
LogP10.29
Rot. Bonds17

About 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine

1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine (PubChem CID 2724328) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine.

Molecular Properties

Compound Name1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine
PubChem CID2724328
Molecular FormulaC34H45N5O6
Molecular Weight619.76 g/mol
Exact Mass619.34
IUPAC Name1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine
SMILESCCCC(CC)(CC)c1ccc(N(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(C(CC)(CC)CCC)cc2)cc1
InChIInChI=1S/C34H45N5O6/c1-7-21-33(9-3,10-4)25-13-17-27(18-14-25)36(28-19-15-26(16-20-28)34(11-5,12-6)22-8-2)35-32-30(38(42)43)23-29(37(40)41)24-31(32)39(44)45/h13-20,23-24,35H,7-12,21-22H2,1-6H3
InChIKeyAYKRMYXOWJDIFN-UHFFFAOYSA-N
XLogP10.29
TPSA144.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2,6-dinitrophenyl)-1,1-diphenylhydrazine
CID 22895095
1-(1,3-benzoxazol-2-yl)-1-phenyl-2-(2,4,6-trinitrophenyl)hydrazine
CID 87086050
1-phenyl-1-(1,3-thiazol-2-yl)-2-(2,4,6-trinitrophenyl)hydrazine
CID 23118903
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
1-(3-ethylhexan-3-yloxy)-2,4-dinitrobenzene
CID 174781659
2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
CID 71366056
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine?
The IUPAC name of 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine (CID 2724328) is 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine.
What is the SMILES notation for 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine?
The canonical SMILES for 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine is CCCC(CC)(CC)c1ccc(N(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(C(CC)(CC)CCC)cc2)cc1.
What is the InChIKey of 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine?
The InChIKey is AYKRMYXOWJDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-7-21-33(9-3,10-4)25-13-17-27(18-14-25)36(28-19-15-26(16-20-28)34(11-5,12-6)22-8-2)35-32-30(38(42)43)23-29(37(40)41)24-31(32)39(44)45/h13-20,23-24,35H,7-12,21-22H2,1-6H3.
What are the key properties of 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine?
1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine has a molecular weight of 619.76 g/mol, XLogP of 10.29, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(3-ethylhexan-3-yl)phenyl]-2-(2,4,6-trinitrophenyl)hydrazine is sourced from PubChem (CID 2724328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).