2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline

C71H63N — CID 170303551

About 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline (PubChem CID 170303551) has the molecular formula C71H63N and a molecular weight of 930.29 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline
• PubChem CID: 170303551
• Molecular Formula: C71H63N
• Molecular Weight: 930.29 g/mol
• Exact Mass: 929.50
• IUPAC Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5C5C=CC=CC5C6(C)C)cc4)c4ccc(-c5cccc6c5ccc5ccccc56)cc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C71H63N/c1-69(2,3)51-43-50(44-52(45-51)70(4,5)6)58-26-15-20-49-21-16-29-62(67(49)58)61-23-12-14-32-66(61)72(53-38-33-47(34-39-53)56-25-17-28-59-55-22-10-9-19-46(55)37-42-60(56)59)54-40-35-48(36-41-54)57-27-18-31-65-68(57)63-24-11-13-30-64(63)71(65,7)8/h9-45,63-64H,1-8H3
• InChIKey: JWCNNTGMYFNHEL-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.29
LogP ≤ 5	20.00
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 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline?

The IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline (CID 170303551) is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline.

What is the SMILES notation for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline?

The canonical SMILES for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5C5C=CC=CC5C6(C)C)cc4)c4ccc(-c5cccc6c5ccc5ccccc56)cc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline?

The InChIKey is JWCNNTGMYFNHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H63N/c1-69(2,3)51-43-50(44-52(45-51)70(4,5)6)58-26-15-20-49-21-16-29-62(67(49)58)61-23-12-14-32-66(61)72(53-38-33-47(34-39-53)56-25-17-28-59-55-22-10-9-19-46(55)37-42-60(56)59)54-40-35-48(36-41-54)57-27-18-31-65-68(57)63-24-11-13-30-64(63)71(65,7)8/h9-45,63-64H,1-8H3.

What are the key properties of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline?

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline has a molecular weight of 930.29 g/mol, XLogP of 20.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170303551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).