N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine

C38H43NS — CID 176593180

IUPACN-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C38H43NS/c1-36(2,3)27-17-13-25(14-18-27)30-11-10-12-31(26-15-19-28(20-16-26)37(4,5)6)35(30)39-33-24-40-34-22-21-29(23-32(33)34)38(7,8)9/h10-24,39H,1-9H3
InChIKeyVQXNZZYSPFYOHJ-UHFFFAOYSA-N
MW545.84 g/mol
LogP11.87
Rot. Bonds4

About N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine

N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine (PubChem CID 176593180) has the molecular formula C38H43NS and a molecular weight of 545.84 g/mol. Its IUPAC name is N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
PubChem CID176593180
Molecular FormulaC38H43NS
Molecular Weight545.84 g/mol
Exact Mass545.31
IUPAC NameN-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2csc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C38H43NS/c1-36(2,3)27-17-13-25(14-18-27)30-11-10-12-31(26-15-19-28(20-16-26)37(4,5)6)35(30)39-33-24-40-34-22-21-29(23-32(33)34)38(7,8)9/h10-24,39H,1-9H3
InChIKeyVQXNZZYSPFYOHJ-UHFFFAOYSA-N
XLogP11.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine?
The IUPAC name of N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine (CID 176593180) is N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine.
What is the SMILES notation for N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine?
The canonical SMILES for N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2Nc2csc3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine?
The InChIKey is VQXNZZYSPFYOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NS/c1-36(2,3)27-17-13-25(14-18-27)30-11-10-12-31(26-15-19-28(20-16-26)37(4,5)6)35(30)39-33-24-40-34-22-21-29(23-32(33)34)38(7,8)9/h10-24,39H,1-9H3.
What are the key properties of N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine?
N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine has a molecular weight of 545.84 g/mol, XLogP of 11.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(4-tert-butylphenyl)phenyl]-5-tert-butyl-1-benzothiophen-3-amine is sourced from PubChem (CID 176593180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).