4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline

C52H60N2OS — CID 134238660

IUPAC4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(S(=O)c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H60N2OS/c1-49(2,3)37-13-21-41(22-14-37)53(42-23-15-38(16-24-42)50(4,5)6)45-29-33-47(34-30-45)56(55)48-35-31-46(32-36-48)54(43-25-17-39(18-26-43)51(7,8)9)44-27-19-40(20-28-44)52(10,11)12/h13-36H,1-12H3
InChIKeySZVLPAIVVXWGOW-UHFFFAOYSA-N
MW761.13 g/mol
LogP14.98
Rot. Bonds8

About 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline

4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline (PubChem CID 134238660) has the molecular formula C52H60N2OS and a molecular weight of 761.13 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline
PubChem CID134238660
Molecular FormulaC52H60N2OS
Molecular Weight761.13 g/mol
Exact Mass760.44
IUPAC Name4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2ccc(S(=O)c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C52H60N2OS/c1-49(2,3)37-13-21-41(22-14-37)53(42-23-15-38(16-24-42)50(4,5)6)45-29-33-47(34-30-45)56(55)48-35-31-46(32-36-48)54(43-25-17-39(18-26-43)51(7,8)9)44-27-19-40(20-28-44)52(10,11)12/h13-36H,1-12H3
InChIKeySZVLPAIVVXWGOW-UHFFFAOYSA-N
XLogP14.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline?
The IUPAC name of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline (CID 134238660) is 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline.
What is the SMILES notation for 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline?
The canonical SMILES for 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline is CC(C)(C)c1ccc(N(c2ccc(S(=O)c3ccc(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 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline?
The InChIKey is SZVLPAIVVXWGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2OS/c1-49(2,3)37-13-21-41(22-14-37)53(42-23-15-38(16-24-42)50(4,5)6)45-29-33-47(34-30-45)56(55)48-35-31-46(32-36-48)54(43-25-17-39(18-26-43)51(7,8)9)44-27-19-40(20-28-44)52(10,11)12/h13-36H,1-12H3.
What are the key properties of 4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline?
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline has a molecular weight of 761.13 g/mol, XLogP of 14.98, 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]sulfinylphenyl]-N-(4-tert-butylphenyl)aniline is sourced from PubChem (CID 134238660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).