methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline

C64H51BrN2O4 — CID 161007877

IUPACmethyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline
SMILESCOC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H25NO2.C24H19N.C8H7BrO2/c1-35-32(34)30-14-8-9-15-31(30)33(28-20-16-26(17-21-28)24-10-4-2-5-11-24)29-22-18-27(19-23-29)25-12-6-3-7-13-25;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-11-8(10)6-4-2-3-5-7(6)9/h2-23H,1H3;1-18,25H;2-5H,1H3
InChIKeyTWSZIXWOIGJOQQ-UHFFFAOYSA-N
MW992.03 g/mol
LogP17.28
Rot. Bonds11

About methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline

methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 161007877) has the molecular formula C64H51BrN2O4 and a molecular weight of 992.03 g/mol. Its IUPAC name is methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Namemethyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID161007877
Molecular FormulaC64H51BrN2O4
Molecular Weight992.03 g/mol
Exact Mass990.30
IUPAC Namemethyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline
SMILESCOC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H25NO2.C24H19N.C8H7BrO2/c1-35-32(34)30-14-8-9-15-31(30)33(28-20-16-26(17-21-28)24-10-4-2-5-11-24)29-22-18-27(19-23-29)25-12-6-3-7-13-25;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-11-8(10)6-4-2-3-5-7(6)9/h2-23H,1H3;1-18,25H;2-5H,1H3
InChIKeyTWSZIXWOIGJOQQ-UHFFFAOYSA-N
XLogP17.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.03
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate
CID 162219375
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-amine;methane;4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159762186
4-(4-anilinophenyl)-N,N-bis(4-phenylphenyl)naphthalen-1-amine
CID 59181360
methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
CID 71127556
methyl 4-methoxy-2-phenyl-5-(N-phenylanilino)benzoate
CID 175071679
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-methoxy-5-(N-phenylanilino)benzoate
CID 90352051
methyl 2-[methyl-[(4-methylphenyl)carbamoyl]amino]benzoate
CID 20787944
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline (CID 161007877) is methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline is COC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is TWSZIXWOIGJOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2.C24H19N.C8H7BrO2/c1-35-32(34)30-14-8-9-15-31(30)33(28-20-16-26(17-21-28)24-10-4-2-5-11-24)29-22-18-27(19-23-29)25-12-6-3-7-13-25;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-11-8(10)6-4-2-3-5-7(6)9/h2-23H,1H3;1-18,25H;2-5H,1H3.
What are the key properties of methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline?
methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 992.03 g/mol, XLogP of 17.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 161007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).