3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C52H32N2O — CID 58410192

IUPAC3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C52H32N2O/c1-4-16-33(17-5-1)36-28-44(35-20-8-3-9-21-35)51-46(30-36)47-31-37(34-18-6-2-7-19-34)29-45(52(47)55-51)40-24-10-13-25-41(40)48-32-53-49-42-26-14-11-22-38(42)39-23-12-15-27-43(39)50(49)54-48/h1-32H
InChIKeyDQZPOMITPKNTAJ-UHFFFAOYSA-N
MW700.84 g/mol
LogP14.17
Rot. Bonds5

About 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410192) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410192
Molecular FormulaC52H32N2O
Molecular Weight700.84 g/mol
Exact Mass700.25
IUPAC Name3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C52H32N2O/c1-4-16-33(17-5-1)36-28-44(35-20-8-3-9-21-35)51-46(30-36)47-31-37(34-18-6-2-7-19-34)29-45(52(47)55-51)40-24-10-13-25-41(40)48-32-53-49-42-26-14-11-22-38(42)39-23-12-15-27-43(39)50(49)54-48/h1-32H
InChIKeyDQZPOMITPKNTAJ-UHFFFAOYSA-N
XLogP14.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

8-{4-[2-(1-Benzofuran-3-yl)ethyl]-1-piperazinyl}-6-fluoroquinoline
CID 11383270
Benzofuro[3,2-g]quinoline
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4-(5-dibenzofuran-2-yl-2H-triazol-4-yl)quinoline
CID 177658279
Benzofuro[3,2-f]quinolin-5-amine
CID 293226
N,2-dimethyl-N-(5-quinolinylmethyl)-1-benzofuran-5-carboxamide
CID 70707256
8-[4-[2-(5-Fluoro-1-benzofuran-3-yl)ethyl]piperazin-1-yl]quinoline
CID 11153056
8-[4-[4-(1-Benzofuran-2-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
CID 11258941
8-[4-[4-(1-Benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
CID 11362420
8-[4-[4-(1-Benzofuran-3-yl)cyclohexyl]piperazin-1-yl]-5-fluoroquinoline
CID 11453166
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68998726
(8-Fluorodibenzofuran-2-yl)-quinolin-4-ylmethanamine
CID 69799692
[3-[(3-Fluorophenyl)methoxy]-2,6-dimethylphenyl]-quinoxalin-6-ylmethanone
CID 89478119

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 58410192) is 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is DQZPOMITPKNTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-4-16-33(17-5-1)36-28-44(35-20-8-3-9-21-35)51-46(30-36)47-31-37(34-18-6-2-7-19-34)29-45(52(47)55-51)40-24-10-13-25-41(40)48-32-53-49-42-26-14-11-22-38(42)39-23-12-15-27-43(39)50(49)54-48/h1-32H.
What are the key properties of 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 700.84 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).