N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline

C51H58N2S — CID 138547339

IUPACN-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N(c2ccc(Sc3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C51H58N2S/c1-36(2)37-12-20-41(21-13-37)52(42-22-14-38(15-23-42)49(3,4)5)45-28-32-47(33-29-45)54-48-34-30-46(31-35-48)53(43-24-16-39(17-25-43)50(6,7)8)44-26-18-40(19-27-44)51(9,10)11/h12-36H,1-11H3
InChIKeyPIFVHBCYCFSIKP-UHFFFAOYSA-N
MW731.11 g/mol
LogP15.79
Rot. Bonds9

About N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline

N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline (PubChem CID 138547339) has the molecular formula C51H58N2S and a molecular weight of 731.11 g/mol. Its IUPAC name is N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
PubChem CID138547339
Molecular FormulaC51H58N2S
Molecular Weight731.11 g/mol
Exact Mass730.43
IUPAC NameN-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N(c2ccc(Sc3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C51H58N2S/c1-36(2)37-12-20-41(21-13-37)52(42-22-14-38(15-23-42)49(3,4)5)45-28-32-47(33-29-45)54-48-34-30-46(31-35-48)53(43-24-16-39(17-25-43)50(6,7)8)44-26-18-40(19-27-44)51(9,10)11/h12-36H,1-11H3
InChIKeyPIFVHBCYCFSIKP-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.11
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-(4-tert-butylphenyl)sulfanyl-4-(4-propan-2-ylphenoxy)benzene
CID 167298783
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-ethylaniline
CID 145347843
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 70822243
1-[4-(4-tert-butylphenyl)sulfanylphenyl]ethanol
CID 63814615
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
1-[bis(4-propan-2-ylphenyl)methyl]-4-propan-2-ylbenzene;methane;4-propan-2-yl-N,N-bis(4-propan-2-ylphenyl)aniline
CID 161251887
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline?
The IUPAC name of N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline (CID 138547339) is N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline.
What is the SMILES notation for N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline?
The canonical SMILES for N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline is CC(C)c1ccc(N(c2ccc(Sc3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline?
The InChIKey is PIFVHBCYCFSIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N2S/c1-36(2)37-12-20-41(21-13-37)52(42-22-14-38(15-23-42)49(3,4)5)45-28-32-47(33-29-45)54-48-34-30-46(31-35-48)53(43-24-16-39(17-25-43)50(6,7)8)44-26-18-40(19-27-44)51(9,10)11/h12-36H,1-11H3.
What are the key properties of N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline?
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline has a molecular weight of 731.11 g/mol, XLogP of 15.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline is sourced from PubChem (CID 138547339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).