(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone

C31H31NOS — CID 139493170

IUPAC(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
SMILESCC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3
InChIKeyMIRSHEQXFHNLJU-UHFFFAOYSA-N
MW465.66 g/mol
LogP8.68
Rot. Bonds6

About (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone

(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone (PubChem CID 139493170) has the molecular formula C31H31NOS and a molecular weight of 465.66 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
PubChem CID139493170
Molecular FormulaC31H31NOS
Molecular Weight465.66 g/mol
Exact Mass465.21
IUPAC Name(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
SMILESCC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3
InChIKeyMIRSHEQXFHNLJU-UHFFFAOYSA-N
XLogP8.68
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone with MolForge

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Related Compounds

[4-[4-[[4-(4-benzoylphenyl)phenyl]-bis[4-(N-phenylanilino)phenyl]methyl]phenyl]phenyl]-phenylmethanone
CID 122429601
4-tert-butyl-N,N-diphenylaniline
CID 11312667
N-(4-tert-butylphenyl)-4-[(E)-3-[4-(N-(4-tert-butylphenyl)anilino)phenyl]but-2-en-2-yl]-N-phenylaniline
CID 157179618
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
phenyl-[4-(1-tellanylethyl)phenyl]methanone
CID 174989936
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
CID 71095331
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
2-(4-tert-butylphenyl)-3-(N-methylanilino)butanedioic acid
CID 175534083

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone (CID 139493170) is (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone is CC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The InChIKey is MIRSHEQXFHNLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone has a molecular weight of 465.66 g/mol, XLogP of 8.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone is sourced from PubChem (CID 139493170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).