N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine

C61H55N — CID 170303543

About N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine (PubChem CID 170303543) has the molecular formula C61H55N and a molecular weight of 802.12 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine
• PubChem CID: 170303543
• Molecular Formula: C61H55N
• Molecular Weight: 802.12 g/mol
• Exact Mass: 801.43
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c4ccc5ccccc5c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C61H55N/c1-59(2,3)45-36-44(37-46(39-45)60(4,5)6)50-24-15-20-42-21-16-26-52(57(42)50)51-22-12-14-29-56(51)62(48-35-30-40-18-9-10-19-43(40)38-48)47-33-31-41(32-34-47)49-25-17-28-55-58(49)53-23-11-13-27-54(53)61(55,7)8/h9-39H,1-8H3
• InChIKey: NKIDZBGDYSZGQC-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.12
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine (CID 170303543) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine.

What is the SMILES notation for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine?

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c4ccc5ccccc5c4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine?

The InChIKey is NKIDZBGDYSZGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55N/c1-59(2,3)45-36-44(37-46(39-45)60(4,5)6)50-24-15-20-42-21-16-26-52(57(42)50)51-22-12-14-29-56(51)62(48-35-30-40-18-9-10-19-43(40)38-48)47-33-31-41(32-34-47)49-25-17-28-55-58(49)53-23-11-13-27-54(53)61(55,7)8/h9-39H,1-8H3.

What are the key properties of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine?

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine has a molecular weight of 802.12 g/mol, XLogP of 17.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-amine is sourced from PubChem (CID 170303543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).