1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane

C66H57ClF2N4O5 — CID 164947285

IUPAC1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane
SMILESC.C1CCOC1.Cc1cccc(-c2ccccc2)c1N.Nc1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C30H21FN2O2.C18H11ClFNO2.C13H13N.C4H8O.CH4/c31-29-26(17-9-19-28(29)33(34)35)24-14-6-4-12-22(24)23-13-5-7-15-25(23)27-18-8-16-21(30(27)32)20-10-2-1-3-11-20;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1;/h1-19H,32H2;1-11H;2-9H,14H2,1H3;1-4H2;1H4
InChIKeyABDJJMXMVKFHPT-UHFFFAOYSA-N
MW1059.65 g/mol
LogP18.38
Rot. Bonds9

About 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane

1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane (PubChem CID 164947285) has the molecular formula C66H57ClF2N4O5 and a molecular weight of 1059.65 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane
PubChem CID164947285
Molecular FormulaC66H57ClF2N4O5
Molecular Weight1059.65 g/mol
Exact Mass1058.40
IUPAC Name1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane
SMILESC.C1CCOC1.Cc1cccc(-c2ccccc2)c1N.Nc1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C30H21FN2O2.C18H11ClFNO2.C13H13N.C4H8O.CH4/c31-29-26(17-9-19-28(29)33(34)35)24-14-6-4-12-22(24)23-13-5-7-15-25(23)27-18-8-16-21(30(27)32)20-10-2-1-3-11-20;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1;/h1-19H,32H2;1-11H;2-9H,14H2,1H3;1-4H2;1H4
InChIKeyABDJJMXMVKFHPT-UHFFFAOYSA-N
XLogP18.38
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.65
LogP ≤ 518.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane?
The IUPAC name of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane (CID 164947285) is 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane.
What is the SMILES notation for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane?
The canonical SMILES for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane is C.C1CCOC1.Cc1cccc(-c2ccccc2)c1N.Nc1c(-c2ccccc2)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F.
What is the InChIKey of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane?
The InChIKey is ABDJJMXMVKFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN2O2.C18H11ClFNO2.C13H13N.C4H8O.CH4/c31-29-26(17-9-19-28(29)33(34)35)24-14-6-4-12-22(24)23-13-5-7-15-25(23)27-18-8-16-21(30(27)32)20-10-2-1-3-11-20;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1;/h1-19H,32H2;1-11H;2-9H,14H2,1H3;1-4H2;1H4.
What are the key properties of 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane?
1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane has a molecular weight of 1059.65 g/mol, XLogP of 18.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane is sourced from PubChem (CID 164947285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).