5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline

C66H63N — CID 170291329

About 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline

5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline (PubChem CID 170291329) has the molecular formula C66H63N and a molecular weight of 870.24 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline
• PubChem CID: 170291329
• Molecular Formula: C66H63N
• Molecular Weight: 870.24 g/mol
• Exact Mass: 869.50
• IUPAC Name: 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(C4=CC=CCC4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4cc(C(C)(C)C)ccc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H63N/c1-64(2,3)49-36-38-55(44-21-11-10-12-22-44)62(43-49)67(52-27-17-26-47(41-52)54-30-20-32-57-53-28-14-13-23-45(53)35-37-58(54)57)61-34-16-15-29-59(61)60-33-19-25-46-24-18-31-56(63(46)60)48-39-50(65(4,5)6)42-51(40-48)66(7,8)9/h10-33,35-43,61H,34H2,1-9H3
• InChIKey: OFLNJDXBNVQBPD-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.24
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline?

The IUPAC name of 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline (CID 170291329) is 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline.

What is the SMILES notation for 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline?

The canonical SMILES for 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline is CC(C)(C)c1cc(-c2cccc3cccc(C4=CC=CCC4N(c4cccc(-c5cccc6c5ccc5ccccc56)c4)c4cc(C(C)(C)C)ccc4-c4ccccc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline?

The InChIKey is OFLNJDXBNVQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63N/c1-64(2,3)49-36-38-55(44-21-11-10-12-22-44)62(43-49)67(52-27-17-26-47(41-52)54-30-20-32-57-53-28-14-13-23-45(53)35-37-58(54)57)61-34-16-15-29-59(61)60-33-19-25-46-24-18-31-56(63(46)60)48-39-50(65(4,5)6)42-51(40-48)66(7,8)9/h10-33,35-43,61H,34H2,1-9H3.

What are the key properties of 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline?

5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline has a molecular weight of 870.24 g/mol, XLogP of 18.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 170291329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).