4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline

C61H42N2S — CID 146519579

About 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline

4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline (PubChem CID 146519579) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline
• PubChem CID: 146519579
• Molecular Formula: C61H42N2S
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.31
• IUPAC Name: 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline
• SMILES: C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/C61H42N2S/c1-3-15-41(16-4-1)43-29-35-46(36-30-43)62(47-37-31-44(32-38-47)42-17-5-2-6-18-42)48-39-33-45(34-40-48)49-20-13-25-55-60(49)64-58-28-12-9-23-53(58)61(55)52-22-8-11-27-57(52)63-56-26-10-7-19-50(56)51-21-14-24-54(61)59(51)63/h1-31,33-40,44H,32H2
• InChIKey: WVUNEMOLPPJXLP-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline?

The IUPAC name of 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline (CID 146519579) is 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline is C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc3c2Sc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline?

The InChIKey is WVUNEMOLPPJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S/c1-3-15-41(16-4-1)43-29-35-46(36-30-43)62(47-37-31-44(32-38-47)42-17-5-2-6-18-42)48-39-33-45(34-40-48)49-20-13-25-55-60(49)64-58-28-12-9-23-53(58)61(55)52-22-8-11-27-57(52)63-56-26-10-7-19-50(56)51-21-14-24-54(61)59(51)63/h1-31,33-40,44H,32H2.

What are the key properties of 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline?

4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline has a molecular weight of 835.09 g/mol, XLogP of 16.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenyl)aniline is sourced from PubChem (CID 146519579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).