bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)

C194H178Br2Cl2F8N10O28 — CID 159874735

IUPACbromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)
SMILESCC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CCBr.CCBr.CCCl.CCCl.CCO[N+](=O)[O-].CCO[N+](=O)[O-]
InChIInChI=1S/C28H22FN3O6.C28H21FN2O7.3C21H18FNO.3C21H17FO2.2C2H5Br.2C2H5Cl.2C2H5NO3/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37;1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(32)38-23-11-7-19(8-12-23)17-37-27-14-10-22(30(33)34)16-26(27)31(35)36;3*1-15(21(24)23-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;3*1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;4*1-2-3;2*1-2-6-3(4)5/h2-16,18H,17H2,1H3,(H,30,33);2-16,18H,17H2,1H3;3*2-15H,1H3,(H,23,24);3*2-15H,1H3;4*2H2,1H3;2*2H2,1H3
InChIKeyNSTIGXAFDTZHMR-UHFFFAOYSA-N
MW3480.30 g/mol
LogP50.26
Rot. Bonds46

About bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)

bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) (PubChem CID 159874735) has the molecular formula C194H178Br2Cl2F8N10O28 and a molecular weight of 3480.30 g/mol. Its IUPAC name is bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate).

Molecular Properties

Compound Namebromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)
PubChem CID159874735
Molecular FormulaC194H178Br2Cl2F8N10O28
Molecular Weight3480.30 g/mol
Exact Mass3475.04
IUPAC Namebromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)
SMILESCC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CCBr.CCBr.CCCl.CCCl.CCO[N+](=O)[O-].CCO[N+](=O)[O-]
InChIInChI=1S/C28H22FN3O6.C28H21FN2O7.3C21H18FNO.3C21H17FO2.2C2H5Br.2C2H5Cl.2C2H5NO3/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37;1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(32)38-23-11-7-19(8-12-23)17-37-27-14-10-22(30(33)34)16-26(27)31(35)36;3*1-15(21(24)23-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;3*1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;4*1-2-3;2*1-2-6-3(4)5/h2-16,18H,17H2,1H3,(H,30,33);2-16,18H,17H2,1H3;3*2-15H,1H3,(H,23,24);3*2-15H,1H3;4*2H2,1H3;2*2H2,1H3
InChIKeyNSTIGXAFDTZHMR-UHFFFAOYSA-N
XLogP50.26
TPSA517.36 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003480.30
LogP ≤ 550.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) with MolForge

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Related Compounds

N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11260840
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67307773
2-(2-nitrophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4947557
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
CID 95242605
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761

Frequently Asked Questions

What is the IUPAC name of bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)?
The IUPAC name of bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) (CID 159874735) is bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate).
What is the SMILES notation for bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)?
The canonical SMILES for bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) is CC(C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)Oc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.CCBr.CCBr.CCCl.CCCl.CCO[N+](=O)[O-].CCO[N+](=O)[O-].
What is the InChIKey of bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)?
The InChIKey is NSTIGXAFDTZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6.C28H21FN2O7.3C21H18FNO.3C21H17FO2.2C2H5Br.2C2H5Cl.2C2H5NO3/c1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(33)30-22-10-7-19(8-11-22)17-38-27-14-12-23(31(34)35)16-26(27)32(36)37;1-18(21-9-13-24(25(29)15-21)20-5-3-2-4-6-20)28(32)38-23-11-7-19(8-12-23)17-37-27-14-10-22(30(33)34)16-26(27)31(35)36;3*1-15(21(24)23-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;3*1-15(21(23)24-18-10-6-3-7-11-18)17-12-13-19(20(22)14-17)16-8-4-2-5-9-16;4*1-2-3;2*1-2-6-3(4)5/h2-16,18H,17H2,1H3,(H,30,33);2-16,18H,17H2,1H3;3*2-15H,1H3,(H,23,24);3*2-15H,1H3;4*2H2,1H3;2*2H2,1H3.
What are the key properties of bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate)?
bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) has a molecular weight of 3480.30 g/mol, XLogP of 50.26, 46 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;chloroethane;N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide;[4-[(2,4-dinitrophenoxy)methyl]phenyl] 2-(3-fluoro-4-phenylphenyl)propanoate;ethyl nitrate;tris(2-(3-fluoro-4-phenylphenyl)-N-phenylpropanamide);tris(phenyl 2-(3-fluoro-4-phenylphenyl)propanoate) is sourced from PubChem (CID 159874735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).