N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine

C68H43NOS — CID 138477453

About N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine

N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477453) has the molecular formula C68H43NOS and a molecular weight of 922.17 g/mol. Its IUPAC name is N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

• Compound Name: N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
• PubChem CID: 138477453
• Molecular Formula: C68H43NOS
• Molecular Weight: 922.17 g/mol
• Exact Mass: 921.31
• IUPAC Name: N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
• SMILES: c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1
• InChI: InChI=1S/C68H43NOS/c1-2-19-44(20-3-1)45-37-39-46(40-38-45)48-21-6-13-31-60(48)69(47-41-42-50-49-22-4-7-24-52(49)68(59(50)43-47)56-28-11-16-35-64(56)71-65-36-17-12-29-57(65)68)61-32-18-30-58-66(61)51-23-5-8-25-53(51)67(58)54-26-9-14-33-62(54)70-63-34-15-10-27-55(63)67/h1-43H
• InChIKey: LBZKAMCEXPGKJR-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.17
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477453) is N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine.

What is the SMILES notation for N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The canonical SMILES for N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1.

What is the InChIKey of N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The InChIKey is LBZKAMCEXPGKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43NOS/c1-2-19-44(20-3-1)45-37-39-46(40-38-45)48-21-6-13-31-60(48)69(47-41-42-50-49-22-4-7-24-52(49)68(59(50)43-47)56-28-11-16-35-64(56)71-65-36-17-12-29-57(65)68)61-32-18-30-58-66(61)51-23-5-8-25-53(51)67(58)54-26-9-14-33-62(54)70-63-34-15-10-27-55(63)67/h1-43H.

What are the key properties of N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine?

N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine has a molecular weight of 922.17 g/mol, XLogP of 17.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).