2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine

C71H52FN13O8 — CID 158348448

IUPAC2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine
SMILESCc1nnc(Nc2ccc3c(c2)ncn3-c2ccc(-c3ccccc3)cc2)c2ccccc12.Nc1ccc2c(c1)ncn2-c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H21N5.C19H15N3.C18H13N3O4.C6H3FN2O4/c1-19-24-9-5-6-10-25(24)28(32-31-19)30-22-13-16-27-26(17-22)29-18-33(27)23-14-11-21(12-15-23)20-7-3-2-4-8-20;20-16-8-11-19-18(12-16)21-13-22(19)17-9-6-15(7-10-17)14-4-2-1-3-5-14;22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h2-18H,1H3,(H,30,32);1-13H,20H2;1-12,19H;1-3H
InChIKeyGSAFPNIWHRIVEB-UHFFFAOYSA-N
MW1234.28 g/mol
LogP17.52
Rot. Bonds13

About 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine

2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine (PubChem CID 158348448) has the molecular formula C71H52FN13O8 and a molecular weight of 1234.28 g/mol. Its IUPAC name is 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine
PubChem CID158348448
Molecular FormulaC71H52FN13O8
Molecular Weight1234.28 g/mol
Exact Mass1233.40
IUPAC Name2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine
SMILESCc1nnc(Nc2ccc3c(c2)ncn3-c2ccc(-c3ccccc3)cc2)c2ccccc12.Nc1ccc2c(c1)ncn2-c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H21N5.C19H15N3.C18H13N3O4.C6H3FN2O4/c1-19-24-9-5-6-10-25(24)28(32-31-19)30-22-13-16-27-26(17-22)29-18-33(27)23-14-11-21(12-15-23)20-7-3-2-4-8-20;20-16-8-11-19-18(12-16)21-13-22(19)17-9-6-15(7-10-17)14-4-2-1-3-5-14;22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h2-18H,1H3,(H,30,32);1-13H,20H2;1-12,19H;1-3H
InChIKeyGSAFPNIWHRIVEB-UHFFFAOYSA-N
XLogP17.52
TPSA284.06 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.28
LogP ≤ 517.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine with MolForge

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Related Compounds

N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methylphthalazin-1-amine
CID 2887907
5-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-3-carboxamide
CID 133384840
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
N-(2,4-dinitrophenyl)-1-phenylbenzotriazol-5-amine
CID 3826276
1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
CID 160729996
4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine
CID 59372983
5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 133384857
3-nitro-2-[(1-phenylbenzimidazol-5-yl)amino]pyridine-4-carbonitrile
CID 133384862
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine?
The IUPAC name of 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine (CID 158348448) is 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine.
What is the SMILES notation for 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine?
The canonical SMILES for 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine is Cc1nnc(Nc2ccc3c(c2)ncn3-c2ccc(-c3ccccc3)cc2)c2ccccc12.Nc1ccc2c(c1)ncn2-c1ccc(-c2ccccc2)cc1.O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(Nc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine?
The InChIKey is GSAFPNIWHRIVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5.C19H15N3.C18H13N3O4.C6H3FN2O4/c1-19-24-9-5-6-10-25(24)28(32-31-19)30-22-13-16-27-26(17-22)29-18-33(27)23-14-11-21(12-15-23)20-7-3-2-4-8-20;20-16-8-11-19-18(12-16)21-13-22(19)17-9-6-15(7-10-17)14-4-2-1-3-5-14;22-20(23)16-10-11-17(18(12-16)21(24)25)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h2-18H,1H3,(H,30,32);1-13H,20H2;1-12,19H;1-3H.
What are the key properties of 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine?
2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine has a molecular weight of 1234.28 g/mol, XLogP of 17.52, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine is sourced from PubChem (CID 158348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).