N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline

C55H36N2O2S — CID 167124578

About N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 167124578) has the molecular formula C55H36N2O2S and a molecular weight of 788.97 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline
• PubChem CID: 167124578
• Molecular Formula: C55H36N2O2S
• Molecular Weight: 788.97 g/mol
• Exact Mass: 788.25
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline
• SMILES: C1=C(c2ccc3c(c2)oc2ccc4nc(-c5ccccc5)oc4c23)CCC(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccccc2-c2ccccc2)=C1
• InChI: InChI=1S/C55H36N2O2S/c1-3-12-36(13-4-1)42-16-7-9-20-48(42)57(41-29-24-37(25-30-41)43-18-11-19-45-44-17-8-10-21-51(44)60-54(43)45)40-27-22-35(23-28-40)39-26-31-46-50(34-39)58-49-33-32-47-53(52(46)49)59-55(56-47)38-14-5-2-6-15-38/h1-22,24-27,29-34H,23,28H2
• InChIKey: FHFPMSHDHCSHPR-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 42.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.97
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline (CID 167124578) is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline is C1=C(c2ccc3c(c2)oc2ccc4nc(-c5ccccc5)oc4c23)CCC(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccccc2-c2ccccc2)=C1.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline?

The InChIKey is FHFPMSHDHCSHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O2S/c1-3-12-36(13-4-1)42-16-7-9-20-48(42)57(41-29-24-37(25-30-41)43-18-11-19-45-44-17-8-10-21-51(44)60-54(43)45)40-27-22-35(23-28-40)39-26-31-46-50(34-39)58-49-33-32-47-53(52(46)49)59-55(56-47)38-14-5-2-6-15-38/h1-22,24-27,29-34H,23,28H2.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline?

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 788.97 g/mol, XLogP of 16.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 167124578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).