4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline

C44H52N2S — CID 145347843

IUPAC4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline
SMILESCCN(c1ccc(Sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C44H52N2S/c1-11-45(35-18-12-32(13-19-35)42(2,3)4)36-24-28-40(29-25-36)47-41-30-26-39(27-31-41)46(37-20-14-33(15-21-37)43(5,6)7)38-22-16-34(17-23-38)44(8,9)10/h12-31H,11H2,1-10H3
InChIKeyQZXZEVREIFTCOV-UHFFFAOYSA-N
MW640.98 g/mol
LogP13.36
Rot. Bonds8

About 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline

4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline (PubChem CID 145347843) has the molecular formula C44H52N2S and a molecular weight of 640.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline
PubChem CID145347843
Molecular FormulaC44H52N2S
Molecular Weight640.98 g/mol
Exact Mass640.39
IUPAC Name4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline
SMILESCCN(c1ccc(Sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C44H52N2S/c1-11-45(35-18-12-32(13-19-35)42(2,3)4)36-24-28-40(29-25-36)47-41-30-26-39(27-31-41)46(37-20-14-33(15-21-37)43(5,6)7)38-22-16-34(17-23-38)44(8,9)10/h12-31H,11H2,1-10H3
InChIKeyQZXZEVREIFTCOV-UHFFFAOYSA-N
XLogP13.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.98
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
4-tert-butyl-N,N-diethylaniline
CID 10632068
4-tert-butyl-N,N-diphenylaniline
CID 11312667
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
N-(4-tert-butylphenyl)-N-ethyl-2-methylaniline
CID 142467015
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
[4-(4-tert-butylphenyl)sulfanylphenyl]methanol
CID 63814755
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4-ethylphenyl)aniline
CID 59863422
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine
CID 59372318

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline?
The IUPAC name of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline (CID 145347843) is 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline?
The canonical SMILES for 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline is CCN(c1ccc(Sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline?
The InChIKey is QZXZEVREIFTCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2S/c1-11-45(35-18-12-32(13-19-35)42(2,3)4)36-24-28-40(29-25-36)47-41-30-26-39(27-31-41)46(37-20-14-33(15-21-37)43(5,6)7)38-22-16-34(17-23-38)44(8,9)10/h12-31H,11H2,1-10H3.
What are the key properties of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline?
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline has a molecular weight of 640.98 g/mol, XLogP of 13.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline is sourced from PubChem (CID 145347843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).