N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine

C53H39NS — CID 155036735

About N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine

N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine (PubChem CID 155036735) has the molecular formula C53H39NS and a molecular weight of 721.97 g/mol. Its IUPAC name is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine.

Molecular Properties

• Compound Name: N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine
• PubChem CID: 155036735
• Molecular Formula: C53H39NS
• Molecular Weight: 721.97 g/mol
• Exact Mass: 721.28
• IUPAC Name: N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine
• SMILES: C1=CCC(c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2cccc3c2C2=C(C=CC4C=CC=CC24)C32c3ccccc3Sc3ccccc32)C=C1
• InChI: InChI=1S/C53H39NS/c1-3-16-36(17-4-1)37-30-33-40(34-31-37)54(47-26-12-9-21-41(47)38-18-5-2-6-19-38)48-27-15-25-45-52(48)51-42-22-8-7-20-39(42)32-35-46(51)53(45)43-23-10-13-28-49(43)55-50-29-14-11-24-44(50)53/h1-18,20-35,38-39,42H,19H2
• InChIKey: YOFRYTRWNOOPCG-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.97
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine?

The IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine (CID 155036735) is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine.

What is the SMILES notation for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine?

The canonical SMILES for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine is C1=CCC(c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2cccc3c2C2=C(C=CC4C=CC=CC24)C32c3ccccc3Sc3ccccc32)C=C1.

What is the InChIKey of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine?

The InChIKey is YOFRYTRWNOOPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39NS/c1-3-16-36(17-4-1)37-30-33-40(34-31-37)54(47-26-12-9-21-41(47)38-18-5-2-6-19-38)48-27-15-25-45-52(48)51-42-22-8-7-20-39(42)32-35-46(51)53(45)43-23-10-13-28-49(43)55-50-29-14-11-24-44(50)53/h1-18,20-35,38-39,42H,19H2.

What are the key properties of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine?

N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine has a molecular weight of 721.97 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-phenylphenyl)spiro[4a,11c-dihydrobenzo[c]fluorene-7,9'-thioxanthene]-11-amine is sourced from PubChem (CID 155036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).