3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline

C73H38F4N4O4 — CID 134445878

IUPAC3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline
SMILESCN1CC(c2cccc3c2oc2ccccc23)=Cc2c(F)c(F)c3cc(-c4cc(-c5ccc6oc7ccc(-c8cnc9c(c8)c(F)c(F)c8cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cnc89)cc7c6c5)cc5c4oc4ccccc45)cnc3c21
InChIInChI=1S/C73H38F4N4O4/c1-81-35-43(44-12-8-13-48-45-9-2-6-15-59(45)84-72(44)48)31-57-67(77)66(76)56-30-42(34-80-70(56)71(57)81)49-26-39(27-53-47-11-4-7-16-60(47)85-73(49)53)36-17-20-62-51(23-36)52-25-38(19-22-63(52)83-62)41-29-55-65(75)64(74)54-28-40(32-78-68(54)69(55)79-33-41)37-18-21-61-50(24-37)46-10-3-5-14-58(46)82-61/h2-34H,35H2,1H3
InChIKeyZTIZFOHLMPIJIO-UHFFFAOYSA-N
MW1111.12 g/mol
LogP20.14
Rot. Bonds5

About 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline

3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 134445878) has the molecular formula C73H38F4N4O4 and a molecular weight of 1111.12 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline
PubChem CID134445878
Molecular FormulaC73H38F4N4O4
Molecular Weight1111.12 g/mol
Exact Mass1110.28
IUPAC Name3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline
SMILESCN1CC(c2cccc3c2oc2ccccc23)=Cc2c(F)c(F)c3cc(-c4cc(-c5ccc6oc7ccc(-c8cnc9c(c8)c(F)c(F)c8cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cnc89)cc7c6c5)cc5c4oc4ccccc45)cnc3c21
InChIInChI=1S/C73H38F4N4O4/c1-81-35-43(44-12-8-13-48-45-9-2-6-15-59(45)84-72(44)48)31-57-67(77)66(76)56-30-42(34-80-70(56)71(57)81)49-26-39(27-53-47-11-4-7-16-60(47)85-73(49)53)36-17-20-62-51(23-36)52-25-38(19-22-63(52)83-62)41-29-55-65(75)64(74)54-28-40(32-78-68(54)69(55)79-33-41)37-18-21-61-50(24-37)46-10-3-5-14-58(46)82-61/h2-34H,35H2,1H3
InChIKeyZTIZFOHLMPIJIO-UHFFFAOYSA-N
XLogP20.14
TPSA94.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.12
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline (CID 134445878) is 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline is CN1CC(c2cccc3c2oc2ccccc23)=Cc2c(F)c(F)c3cc(-c4cc(-c5ccc6oc7ccc(-c8cnc9c(c8)c(F)c(F)c8cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cnc89)cc7c6c5)cc5c4oc4ccccc45)cnc3c21.
What is the InChIKey of 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is ZTIZFOHLMPIJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H38F4N4O4/c1-81-35-43(44-12-8-13-48-45-9-2-6-15-59(45)84-72(44)48)31-57-67(77)66(76)56-30-42(34-80-70(56)71(57)81)49-26-39(27-53-47-11-4-7-16-60(47)85-73(49)53)36-17-20-62-51(23-36)52-25-38(19-22-63(52)83-62)41-29-55-65(75)64(74)54-28-40(32-78-68(54)69(55)79-33-41)37-18-21-61-50(24-37)46-10-3-5-14-58(46)82-61/h2-34H,35H2,1H3.
What are the key properties of 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline?
3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 1111.12 g/mol, XLogP of 20.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-8-[8-[4-(8-dibenzofuran-4-yl-5,6-difluoro-10-methyl-9H-1,10-phenanthrolin-3-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134445878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).