3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H40N2O — CID 89425369

IUPAC3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCc1cc(C)cc(-c2ccc3oc4c(-c5cccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c5)cc(-c5cc(C)cc(C)c5)cc4c3c2)c1
InChIInChI=1S/C56H40N2O/c1-33-21-34(2)24-42(23-33)39-19-20-53-50(29-39)51-31-44(43-25-35(3)22-36(4)26-43)30-49(56(51)59-53)40-13-9-11-37(27-40)38-12-10-14-41(28-38)52-32-57-54-47-17-7-5-15-45(47)46-16-6-8-18-48(46)55(54)58-52/h5-32H,1-4H3
InChIKeyFVUAIQBDVJEXLS-UHFFFAOYSA-N
MW756.95 g/mol
LogP15.40
Rot. Bonds5

About 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89425369) has the molecular formula C56H40N2O and a molecular weight of 756.95 g/mol. Its IUPAC name is 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89425369
Molecular FormulaC56H40N2O
Molecular Weight756.95 g/mol
Exact Mass756.31
IUPAC Name3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCc1cc(C)cc(-c2ccc3oc4c(-c5cccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c5)cc(-c5cc(C)cc(C)c5)cc4c3c2)c1
InChIInChI=1S/C56H40N2O/c1-33-21-34(2)24-42(23-33)39-19-20-53-50(29-39)51-31-44(43-25-35(3)22-36(4)26-43)30-49(56(51)59-53)40-13-9-11-37(27-40)38-12-10-14-41(28-38)52-32-57-54-47-17-7-5-15-45(47)46-16-6-8-18-48(46)55(54)58-52/h5-32H,1-4H3
InChIKeyFVUAIQBDVJEXLS-UHFFFAOYSA-N
XLogP15.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 515.40
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-[2,8-bis(2-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425272
3-[2-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[3-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[2,8-diphenyl-6-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158983226
3-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425358
3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118227579
3-[4-[2-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425374
3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475732
3-[3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063503
3-[3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063437
3-[3-[6-(6-dibenzofuran-4-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063442
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063395
3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063454
3-[3-[4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063457

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 89425369) is 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is Cc1cc(C)cc(-c2ccc3oc4c(-c5cccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c5)cc(-c5cc(C)cc(C)c5)cc4c3c2)c1.
What is the InChIKey of 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is FVUAIQBDVJEXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2O/c1-33-21-34(2)24-42(23-33)39-19-20-53-50(29-39)51-31-44(43-25-35(3)22-36(4)26-43)30-49(56(51)59-53)40-13-9-11-37(27-40)38-12-10-14-41(28-38)52-32-57-54-47-17-7-5-15-45(47)46-16-6-8-18-48(46)55(54)58-52/h5-32H,1-4H3.
What are the key properties of 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 756.95 g/mol, XLogP of 15.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89425369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).