3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C50H57N — CID 170288575

About 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170288575) has the molecular formula C50H57N and a molecular weight of 672.01 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170288575
• Molecular Formula: C50H57N
• Molecular Weight: 672.01 g/mol
• Exact Mass: 671.45
• IUPAC Name: 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C50H57N/c1-47(2,3)36-28-37(48(4,5)6)31-40(30-36)51(41-32-38(49(7,8)9)29-39(33-41)50(10,11)12)45-27-17-16-24-43(45)44-26-19-23-35-22-18-25-42(46(35)44)34-20-14-13-15-21-34/h13-33H,1-12H3
• InChIKey: WLUKQIGQTHXFNJ-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.01
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170288575) is 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is WLUKQIGQTHXFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N/c1-47(2,3)36-28-37(48(4,5)6)31-40(30-36)51(41-32-38(49(7,8)9)29-39(33-41)50(10,11)12)45-27-17-16-24-43(45)44-26-19-23-35-22-18-25-42(46(35)44)34-20-14-13-15-21-34/h13-33H,1-12H3.

What are the key properties of 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 672.01 g/mol, XLogP of 14.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170288575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).