2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline

C42H40N2OS2 — CID 139795140

IUPAC2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
SMILESCc1ccc(C(C)c2ccc(Sc3ccc(Oc4ccc(Sc5ccc(C(C)c6ccc(C)cc6N)cc5)cc4)cc3)cc2)c(N)c1
InChIInChI=1S/C42H40N2OS2/c1-27-5-23-39(41(43)25-27)29(3)31-7-15-35(16-8-31)46-37-19-11-33(12-20-37)45-34-13-21-38(22-14-34)47-36-17-9-32(10-18-36)30(4)40-24-6-28(2)26-42(40)44/h5-26,29-30H,43-44H2,1-4H3
InChIKeyCDBMWSRRPHPIIS-UHFFFAOYSA-N
MW652.93 g/mol
LogP11.87
Rot. Bonds10

About 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline

2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline (PubChem CID 139795140) has the molecular formula C42H40N2OS2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
PubChem CID139795140
Molecular FormulaC42H40N2OS2
Molecular Weight652.93 g/mol
Exact Mass652.26
IUPAC Name2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
SMILESCc1ccc(C(C)c2ccc(Sc3ccc(Oc4ccc(Sc5ccc(C(C)c6ccc(C)cc6N)cc5)cc4)cc3)cc2)c(N)c1
InChIInChI=1S/C42H40N2OS2/c1-27-5-23-39(41(43)25-27)29(3)31-7-15-35(16-8-31)46-37-19-11-33(12-20-37)45-34-13-21-38(22-14-34)47-36-17-9-32(10-18-36)30(4)40-24-6-28(2)26-42(40)44/h5-26,29-30H,43-44H2,1-4H3
InChIKeyCDBMWSRRPHPIIS-UHFFFAOYSA-N
XLogP11.87
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline with MolForge

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Related Compounds

methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
4-methyl-2-[1-(4-methylphenyl)ethyl]aniline
CID 86084630
[4-[1-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]benzoyl]phenyl]propyl]phenyl]-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]methanone
CID 139795139
ethane;5-methyl-2-propan-2-ylaniline
CID 142850696
4-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
CID 139713087
1,3-bis(4-methylphenoxy)benzene;1,4-bis(4-methylphenoxy)benzene;methane;1-methyl-4-[4-[4-(4-methylphenoxy)phenoxy]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,3-xylene
CID 161224298
1-(4-tert-butylphenyl)sulfanyl-4-(4-propan-2-ylphenoxy)benzene
CID 167298783
2-[4-(4-methylphenoxy)phenyl]sulfanylethanamine
CID 141168996
4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
CID 139713062
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 43349562
4-[2-[1-[2-(4-aminophenoxy)-5-methylphenyl]ethyl]-4-methylphenoxy]aniline
CID 22237122

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline?
The IUPAC name of 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline (CID 139795140) is 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline.
What is the SMILES notation for 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline?
The canonical SMILES for 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline is Cc1ccc(C(C)c2ccc(Sc3ccc(Oc4ccc(Sc5ccc(C(C)c6ccc(C)cc6N)cc5)cc4)cc3)cc2)c(N)c1.
What is the InChIKey of 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline?
The InChIKey is CDBMWSRRPHPIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2OS2/c1-27-5-23-39(41(43)25-27)29(3)31-7-15-35(16-8-31)46-37-19-11-33(12-20-37)45-34-13-21-38(22-14-34)47-36-17-9-32(10-18-36)30(4)40-24-6-28(2)26-42(40)44/h5-26,29-30H,43-44H2,1-4H3.
What are the key properties of 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline?
2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline has a molecular weight of 652.93 g/mol, XLogP of 11.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline is sourced from PubChem (CID 139795140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).