N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine

C66H41NOS — CID 138477603

About N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine

N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477603) has the molecular formula C66H41NOS and a molecular weight of 896.13 g/mol. Its IUPAC name is N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

• Compound Name: N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine
• PubChem CID: 138477603
• Molecular Formula: C66H41NOS
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.29
• IUPAC Name: N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine
• SMILES: c1ccc(-c2ccccc2N(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c2c3c(cc4ccccc24)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
• InChI: InChI=1S/C66H41NOS/c1-2-21-42(22-3-1)44-24-8-15-35-56(44)67(57-36-20-34-54-62(57)46-26-6-9-28-48(46)65(54)50-30-11-16-37-58(50)68-59-38-17-12-31-51(59)65)64-45-25-5-4-23-43(45)41-55-63(64)47-27-7-10-29-49(47)66(55)52-32-13-18-39-60(52)69-61-40-19-14-33-53(61)66/h1-41H
• InChIKey: RYZZMOWRGZWVBM-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The IUPAC name of N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477603) is N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine.

What is the SMILES notation for N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The canonical SMILES for N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(-c2ccccc2N(c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c2c3c(cc4ccccc24)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1.

What is the InChIKey of N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine?

The InChIKey is RYZZMOWRGZWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41NOS/c1-2-21-42(22-3-1)44-24-8-15-35-56(44)67(57-36-20-34-54-62(57)46-26-6-9-28-48(46)65(54)50-30-11-16-37-58(50)68-59-38-17-12-31-51(59)65)64-45-25-5-4-23-43(45)41-55-63(64)47-27-7-10-29-49(47)66(55)52-32-13-18-39-60(52)69-61-40-19-14-33-53(61)66/h1-41H.

What are the key properties of N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine?

N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine has a molecular weight of 896.13 g/mol, XLogP of 17.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylphenyl)-N-spiro[benzo[b]fluorene-11,9'-thioxanthene]-5-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).