3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline

C73H38F4N4OS3 — CID 134446094

About 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline

3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 134446094) has the molecular formula C73H38F4N4OS3 and a molecular weight of 1159.33 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
• PubChem CID: 134446094
• Molecular Formula: C73H38F4N4OS3
• Molecular Weight: 1159.33 g/mol
• Exact Mass: 1158.21
• IUPAC Name: 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
• SMILES: C=C/C(=C\c1c(C)oc2ccc(-c3cnc4c(c3)c(F)c(F)c3cc(-c5ccc6sc7ccccc7c6c5)cnc34)cc12)c1cc(-c2cnc3c(c2)c(F)c(F)c2cc(-c4cccc5c4sc4ccccc45)cnc23)c2sc3ccccc3c2c1
• InChI: InChI=1S/C73H38F4N4OS3/c1-3-37(23-50-36(2)82-59-21-19-38(24-52(50)59)41-28-55-64(74)65(75)56-29-42(33-79-69(56)68(55)78-32-41)39-20-22-63-53(25-39)47-12-5-7-16-60(47)83-63)40-26-51(73-54(27-40)48-13-6-9-18-62(48)85-73)44-31-58-67(77)66(76)57-30-43(34-80-70(57)71(58)81-35-44)45-14-10-15-49-46-11-4-8-17-61(46)84-72(45)49/h3-35H,1H2,2H3/b37-23+
• InChIKey: BHFPXLJWZQQLTD-GUBAARJWSA-N
• XLogP: 21.99
• TPSA: 64.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.33
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline?

The IUPAC name of 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline (CID 134446094) is 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline.

What is the SMILES notation for 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline?

The canonical SMILES for 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline is C=C/C(=C\c1c(C)oc2ccc(-c3cnc4c(c3)c(F)c(F)c3cc(-c5ccc6sc7ccccc7c6c5)cnc34)cc12)c1cc(-c2cnc3c(c2)c(F)c(F)c2cc(-c4cccc5c4sc4ccccc45)cnc23)c2sc3ccccc3c2c1.

What is the InChIKey of 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline?

The InChIKey is BHFPXLJWZQQLTD-GUBAARJWSA-N. The full InChI is InChI=1S/C73H38F4N4OS3/c1-3-37(23-50-36(2)82-59-21-19-38(24-52(50)59)41-28-55-64(74)65(75)56-29-42(33-79-69(56)68(55)78-32-41)39-20-22-63-53(25-39)47-12-5-7-16-60(47)83-63)40-26-51(73-54(27-40)48-13-6-9-18-62(48)85-73)44-31-58-67(77)66(76)57-30-43(34-80-70(57)71(58)81-35-44)45-14-10-15-49-46-11-4-8-17-61(46)84-72(45)49/h3-35H,1H2,2H3/b37-23+.

What are the key properties of 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline?

3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 1159.33 g/mol, XLogP of 21.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134446094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).