N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline

C68H54N2 — CID 169028274

About N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline

N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 169028274) has the molecular formula C68H54N2 and a molecular weight of 899.19 g/mol. Its IUPAC name is N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 169028274
• Molecular Formula: C68H54N2
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.43
• IUPAC Name: N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: c1ccc(-c2cccc3cccc(-c4ccc(N(c5ccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)cc5)c5cccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5)cc4)c23)cc1
• InChI: InChI=1S/C68H54N2/c1-2-12-51(13-3-1)61-22-10-14-53-15-11-23-62(67(53)61)52-30-36-58(37-31-52)69(57-34-28-50(29-35-57)49-26-32-56(33-27-49)68-43-46-38-47(44-68)40-48(39-46)45-68)59-18-8-16-54(41-59)55-17-9-19-60(42-55)70-65-24-6-4-20-63(65)64-21-5-7-25-66(64)70/h1-37,41-42,46-48H,38-40,43-45H2
• InChIKey: JFXDADXVXLCAML-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 169028274) is N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline is c1ccc(-c2cccc3cccc(-c4ccc(N(c5ccc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)cc5)c5cccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5)cc4)c23)cc1.

What is the InChIKey of N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is JFXDADXVXLCAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2/c1-2-12-51(13-3-1)61-22-10-14-53-15-11-23-62(67(53)61)52-30-36-58(37-31-52)69(57-34-28-50(29-35-57)49-26-32-56(33-27-49)68-43-46-38-47(44-68)40-48(39-46)45-68)59-18-8-16-54(41-59)55-17-9-19-60(42-55)70-65-24-6-4-20-63(65)64-21-5-7-25-66(64)70/h1-37,41-42,46-48H,38-40,43-45H2.

What are the key properties of N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline?

N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 899.19 g/mol, XLogP of 18.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 169028274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).