4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline

C66H44N2 — CID 122694649

About 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline

4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline (PubChem CID 122694649) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline.

Molecular Properties

• Compound Name: 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline
• PubChem CID: 122694649
• Molecular Formula: C66H44N2
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.35
• IUPAC Name: 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline
• SMILES: Nc1ccc(-c2cccc3cccc(-c4ccc(-n5c6ccc(-c7cccc8cccc(-c9ccccc9)c78)cc6c6cccc(-c7cccc8cccc(-c9ccccc9)c78)c65)cc4)c23)cc1
• InChI: InChI=1S/C66H44N2/c67-51-37-32-45(33-38-51)55-26-8-18-47-19-9-27-56(63(47)55)46-34-39-52(40-35-46)68-62-41-36-50(57-28-11-21-48-20-7-24-53(64(48)57)43-14-3-1-4-15-43)42-61(62)60-31-13-30-59(66(60)68)58-29-12-23-49-22-10-25-54(65(49)58)44-16-5-2-6-17-44/h1-42H,67H2
• InChIKey: COJNNCJWLRAPFS-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 30.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline?

The IUPAC name of 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline (CID 122694649) is 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline.

What is the SMILES notation for 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline?

The canonical SMILES for 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline is Nc1ccc(-c2cccc3cccc(-c4ccc(-n5c6ccc(-c7cccc8cccc(-c9ccccc9)c78)cc6c6cccc(-c7cccc8cccc(-c9ccccc9)c78)c65)cc4)c23)cc1.

What is the InChIKey of 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline?

The InChIKey is COJNNCJWLRAPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c67-51-37-32-45(33-38-51)55-26-8-18-47-19-9-27-56(63(47)55)46-34-39-52(40-35-46)68-62-41-36-50(57-28-11-21-48-20-7-24-53(64(48)57)43-14-3-1-4-15-43)42-61(62)60-31-13-30-59(66(60)68)58-29-12-23-49-22-10-25-54(65(49)58)44-16-5-2-6-17-44/h1-42H,67H2.

What are the key properties of 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline?

4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline has a molecular weight of 865.09 g/mol, XLogP of 17.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[1,6-bis(8-phenylnaphthalen-1-yl)carbazol-9-yl]phenyl]naphthalen-1-yl]aniline is sourced from PubChem (CID 122694649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).