[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone

C48H40N2O2 — CID 58084709

IUPAC[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(C(=O)c3cccc(C(=O)c4cccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c4)c3)c2)cc1
InChIInChI=1S/C48H40N2O2/c1-33-14-22-41(23-15-33)49(42-24-16-34(2)17-25-42)45-12-6-10-39(31-45)47(51)37-8-5-9-38(30-37)48(52)40-11-7-13-46(32-40)50(43-26-18-35(3)19-27-43)44-28-20-36(4)21-29-44/h5-32H,1-4H3
InChIKeyAPDVYQXEDZKOKE-UHFFFAOYSA-N
MW676.86 g/mol
LogP12.32
Rot. Bonds10

About [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone

[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone (PubChem CID 58084709) has the molecular formula C48H40N2O2 and a molecular weight of 676.86 g/mol. Its IUPAC name is [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone.

Molecular Properties

Compound Name[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
PubChem CID58084709
Molecular FormulaC48H40N2O2
Molecular Weight676.86 g/mol
Exact Mass676.31
IUPAC Name[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(C(=O)c3cccc(C(=O)c4cccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c4)c3)c2)cc1
InChIInChI=1S/C48H40N2O2/c1-33-14-22-41(23-15-33)49(42-24-16-34(2)17-25-42)45-12-6-10-39(31-45)47(51)37-8-5-9-38(30-37)48(52)40-11-7-13-46(32-40)50(43-26-18-35(3)19-27-43)44-28-20-36(4)21-29-44/h5-32H,1-4H3
InChIKeyAPDVYQXEDZKOKE-UHFFFAOYSA-N
XLogP12.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone with MolForge

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Related Compounds

[3-[3-(4-trimethylsilyl-N-(4-trimethylsilylphenyl)anilino)benzoyl]phenyl]-[3-(4-trimethylsilyl-N-(4-trimethylsilylphenyl)anilino)phenyl]methanone
CID 58084769
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
[3-(dimethylamino)phenyl]-(3,5-dimethylphenyl)methanone
CID 105080904
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
bis(3-methylphenyl)methanone
CID 17848
CID 70870278
CID 70870278
ethane;3-(N-(4-methylphenyl)anilino)phenol
CID 144899078

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone?
The IUPAC name of [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone (CID 58084709) is [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone.
What is the SMILES notation for [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone?
The canonical SMILES for [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone is Cc1ccc(N(c2ccc(C)cc2)c2cccc(C(=O)c3cccc(C(=O)c4cccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c4)c3)c2)cc1.
What is the InChIKey of [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone?
The InChIKey is APDVYQXEDZKOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O2/c1-33-14-22-41(23-15-33)49(42-24-16-34(2)17-25-42)45-12-6-10-39(31-45)47(51)37-8-5-9-38(30-37)48(52)40-11-7-13-46(32-40)50(43-26-18-35(3)19-27-43)44-28-20-36(4)21-29-44/h5-32H,1-4H3.
What are the key properties of [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone?
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone has a molecular weight of 676.86 g/mol, XLogP of 12.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone is sourced from PubChem (CID 58084709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).