N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine

C68H43NOS — CID 138477854

About N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine

N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477854) has the molecular formula C68H43NOS and a molecular weight of 922.17 g/mol. Its IUPAC name is N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

• Compound Name: N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine
• PubChem CID: 138477854
• Molecular Formula: C68H43NOS
• Molecular Weight: 922.17 g/mol
• Exact Mass: 921.31
• IUPAC Name: N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5ccccc54)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C68H43NOS/c1-2-17-44(18-3-1)45-33-35-46(36-34-45)47-37-39-48(40-38-47)69(49-41-42-59-65(43-49)71-64-32-15-12-27-58(64)67(59)53-22-7-4-19-50(53)51-20-5-8-23-54(51)67)61-29-16-28-60-66(61)52-21-6-9-24-55(52)68(60)56-25-10-13-30-62(56)70-63-31-14-11-26-57(63)68/h1-43H
• InChIKey: FCUNHDOKNABZOV-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-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The IUPAC name of N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477854) is N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine.

What is the SMILES notation for N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The canonical SMILES for N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5ccccc54)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)cc2)cc1.

What is the InChIKey of N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine?

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

What are the key properties of N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine?

N-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-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-[4-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3'-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).