3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C52H36N2O — CID 88905772

IUPAC3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC(C2C=C(c3ccccc3)c3oc4c(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc(-c5ccccc5)cc4c3C2)=CCC1
InChIInChI=1S/C52H36N2O/c1-4-15-33(16-5-1)38-28-44(35-19-8-3-9-20-35)51-46(30-38)47-31-39(34-17-6-2-7-18-34)29-45(52(47)55-51)36-21-14-22-37(27-36)48-32-53-49-42-25-12-10-23-40(42)41-24-11-13-26-43(41)50(49)54-48/h2-4,6-29,31-32,38H,1,5,30H2
InChIKeyAATDKJJBAPBUGN-UHFFFAOYSA-N
MW704.87 g/mol
LogP13.56
Rot. Bonds5

About 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88905772) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID88905772
Molecular FormulaC52H36N2O
Molecular Weight704.87 g/mol
Exact Mass704.28
IUPAC Name3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=CC(C2C=C(c3ccccc3)c3oc4c(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc(-c5ccccc5)cc4c3C2)=CCC1
InChIInChI=1S/C52H36N2O/c1-4-15-33(16-5-1)38-28-44(35-19-8-3-9-20-35)51-46(30-38)47-31-39(34-17-6-2-7-18-34)29-45(52(47)55-51)36-21-14-22-37(27-36)48-32-53-49-42-25-12-10-23-40(42)41-24-11-13-26-43(41)50(49)54-48/h2-4,6-29,31-32,38H,1,5,30H2
InChIKeyAATDKJJBAPBUGN-UHFFFAOYSA-N
XLogP13.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118227579
3-[3-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
CID 71289228
3-[3-[2,8-bis(2-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425272
3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425369
3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410421
3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410192
3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063454
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063395
3-[3-[4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063457
3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 129063498
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
3-[3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063437

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88905772) is 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is C1=CC(C2C=C(c3ccccc3)c3oc4c(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)cc(-c5ccccc5)cc4c3C2)=CCC1.
What is the InChIKey of 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is AATDKJJBAPBUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-4-15-33(16-5-1)38-28-44(35-19-8-3-9-20-35)51-46(30-38)47-31-39(34-17-6-2-7-18-34)29-45(52(47)55-51)36-21-14-22-37(27-36)48-32-53-49-42-25-12-10-23-40(42)41-24-11-13-26-43(41)50(49)54-48/h2-4,6-29,31-32,38H,1,5,30H2.
What are the key properties of 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 704.87 g/mol, XLogP of 13.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-cyclohexa-1,5-dien-1-yl-2,6-diphenyl-8,9-dihydrodibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88905772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).