N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline

C80H51NO2 — CID 138477783

About N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline

N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline (PubChem CID 138477783) has the molecular formula C80H51NO2 and a molecular weight of 1058.29 g/mol. Its IUPAC name is N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
• PubChem CID: 138477783
• Molecular Formula: C80H51NO2
• Molecular Weight: 1058.29 g/mol
• Exact Mass: 1057.39
• IUPAC Name: N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
• SMILES: c1ccc(-c2cccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6ccccc65)c4)c4ccccc4-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)c2)cc1
• InChI: InChI=1S/C80H51NO2/c1-2-20-52(21-3-1)54-22-18-23-55(48-54)53-40-44-59(45-41-53)81(60-25-19-24-56(49-60)57-43-47-68-65(50-57)63-28-5-8-30-67(63)79(68)69-31-9-14-36-75(69)82-76-37-15-10-32-70(76)79)74-35-13-6-26-61(74)58-42-46-64-62-27-4-7-29-66(62)80(73(64)51-58)71-33-11-16-38-77(71)83-78-39-17-12-34-72(78)80/h1-51H
• InChIKey: FGKXEJYBKKUYEN-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.29
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline?

The IUPAC name of N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline (CID 138477783) is N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline.

What is the SMILES notation for N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline?

The canonical SMILES for N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline is c1ccc(-c2cccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6ccccc65)c4)c4ccccc4-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)cc3)c2)cc1.

What is the InChIKey of N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline?

The InChIKey is FGKXEJYBKKUYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H51NO2/c1-2-20-52(21-3-1)54-22-18-23-55(48-54)53-40-44-59(45-41-53)81(60-25-19-24-56(49-60)57-43-47-68-65(50-57)63-28-5-8-30-67(63)79(68)69-31-9-14-36-75(69)82-76-37-15-10-32-70(76)79)74-35-13-6-26-61(74)58-42-46-64-62-27-4-7-29-66(62)80(73(64)51-58)71-33-11-16-38-77(71)83-78-39-17-12-34-72(78)80/h1-51H.

What are the key properties of N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline?

N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline has a molecular weight of 1058.29 g/mol, XLogP of 20.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline is sourced from PubChem (CID 138477783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).