4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine

C₈₀H₅₆N₂ — CID 155096728

About 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine

4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine (PubChem CID 155096728) has the molecular formula C₈₀H₅₆N₂ and a molecular weight of 1045.34 g/mol. Its IUPAC name is 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine
• PubChem CID: 155096728
• Molecular Formula: C₈₀H₅₆N₂
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.44
• IUPAC Name: 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine
• SMILES: c1ccc(-c2ccc(-c3ccccc3N(c3ccc(N(c4ccccc4)c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cc3)c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C80H56N2/c1-6-25-57(26-7-1)58-45-47-59(48-46-58)69-37-19-23-44-78(69)82(68-53-54-77-73(56-68)72-40-18-22-43-76(72)79(77,60-27-8-2-9-28-60)61-29-10-3-11-30-61)66-51-49-65(50-52-66)81(64-34-14-5-15-35-64)67-36-24-33-63(55-67)80(62-31-12-4-13-32-62)74-41-20-16-38-70(74)71-39-17-21-42-75(71)80/h1-56H
• InChIKey: DQUYPCINDBZFLR-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine (CID 155096728) is 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine is c1ccc(-c2ccc(-c3ccccc3N(c3ccc(N(c4ccccc4)c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)cc3)c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine?

The InChIKey is DQUYPCINDBZFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2/c1-6-25-57(26-7-1)58-45-47-59(48-46-58)69-37-19-23-44-78(69)82(68-53-54-77-73(56-68)72-40-18-22-43-76(72)79(77,60-27-8-2-9-28-60)61-29-10-3-11-30-61)66-51-49-65(50-52-66)81(64-34-14-5-15-35-64)67-36-24-33-63(55-67)80(62-31-12-4-13-32-62)74-41-20-16-38-70(74)71-39-17-21-42-75(71)80/h1-56H.

What are the key properties of 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine?

4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine has a molecular weight of 1045.34 g/mol, XLogP of 20.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(9,9-diphenylfluoren-3-yl)-1-N-phenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-4-N-[2-(4-phenylphenyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 155096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155096728 — identifiers, structure, computed properties (public domain)

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