3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C50H36N2O — CID 129063488

IUPAC3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1
InChIInChI=1S/C50H36N2O/c1-50(2,3)49-45(51-46-41-17-6-4-14-38(41)39-15-5-7-18-42(39)47(46)52-49)36-13-10-12-35(30-36)33-24-22-31(23-25-33)32-26-28-34(29-27-32)37-19-11-20-43-40-16-8-9-21-44(40)53-48(37)43/h4-30H,1-3H3
InChIKeyYLZKVDZPQVYJIT-UHFFFAOYSA-N
MW680.85 g/mol
LogP13.80
Rot. Bonds4

About 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063488) has the molecular formula C50H36N2O and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063488
Molecular FormulaC50H36N2O
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1
InChIInChI=1S/C50H36N2O/c1-50(2,3)49-45(51-46-41-17-6-4-14-38(41)39-15-5-7-18-42(39)47(46)52-49)36-13-10-12-35(30-36)33-24-22-31(23-25-33)32-26-28-34(29-27-32)37-19-11-20-43-40-16-8-9-21-44(40)53-48(37)43/h4-30H,1-3H3
InChIKeyYLZKVDZPQVYJIT-UHFFFAOYSA-N
XLogP13.80
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 513.80
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-tert-butyl-2-[4-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063449
3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142
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
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
2-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850178
2-(3-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyridine
CID 89369609
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858424
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063383
3-[3-[6-(6-dibenzofuran-4-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063442

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063488) is 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1.
What is the InChIKey of 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is YLZKVDZPQVYJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O/c1-50(2,3)49-45(51-46-41-17-6-4-14-38(41)39-15-5-7-18-42(39)47(46)52-49)36-13-10-12-35(30-36)33-24-22-31(23-25-33)32-26-28-34(29-27-32)37-19-11-20-43-40-16-8-9-21-44(40)53-48(37)43/h4-30H,1-3H3.
What are the key properties of 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 680.85 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).