2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline

C76H63N — CID 170303557

About 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline (PubChem CID 170303557) has the molecular formula C76H63N and a molecular weight of 990.35 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
• PubChem CID: 170303557
• Molecular Formula: C76H63N
• Molecular Weight: 990.35 g/mol
• Exact Mass: 989.50
• IUPAC Name: 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)cc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H63N/c1-74(2,3)57-45-55(46-58(49-57)75(4,5)6)63-32-18-22-52-23-19-34-69(73(52)63)68-30-14-16-36-72(68)77(60-27-17-24-54(47-60)62-31-20-33-64-61-28-12-11-21-51(61)39-43-65(62)64)59-41-37-50(38-42-59)53-40-44-67-66-29-13-15-35-70(66)76(7,71(67)48-53)56-25-9-8-10-26-56/h8-49H,1-7H3
• InChIKey: RPADZLZJDPZWPL-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.35
LogP ≤ 5	21.21
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-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline?

The IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline (CID 170303557) is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline.

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

The canonical SMILES for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc6c(c5)C(C)(c5ccccc5)c5ccccc5-6)cc4)c4cccc(-c5cccc6c5ccc5ccccc56)c4)c23)cc(C(C)(C)C)c1.

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

The InChIKey is RPADZLZJDPZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H63N/c1-74(2,3)57-45-55(46-58(49-57)75(4,5)6)63-32-18-22-52-23-19-34-69(73(52)63)68-30-14-16-36-72(68)77(60-27-17-24-54(47-60)62-31-20-33-64-61-28-12-11-21-51(61)39-43-65(62)64)59-41-37-50(38-42-59)53-40-44-67-66-29-13-15-35-70(66)76(7,71(67)48-53)56-25-9-8-10-26-56/h8-49H,1-7H3.

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

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline has a molecular weight of 990.35 g/mol, XLogP of 21.21, 8 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-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline is sourced from PubChem (CID 170303557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).