3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine

C46H28N2O — CID 58410421

IUPAC3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cnc32)cc1
InChIInChI=1S/C46H28N2O/c1-3-11-29(12-4-1)31-21-23-37-40(26-31)41-27-32(30-13-5-2-6-14-30)22-24-38(41)45-44(37)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-36-17-7-8-20-43(36)49-46(35)39/h1-28H
InChIKeyXICJMHYJVQNSJU-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.50
Rot. Bonds4

About 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine

3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 58410421) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
PubChem CID58410421
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cnc32)cc1
InChIInChI=1S/C46H28N2O/c1-3-11-29(12-4-1)31-21-23-37-40(26-31)41-27-32(30-13-5-2-6-14-30)22-24-38(41)45-44(37)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-36-17-7-8-20-43(36)49-46(35)39/h1-28H
InChIKeyXICJMHYJVQNSJU-UHFFFAOYSA-N
XLogP12.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 512.50
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-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 129063498
3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
CID 129063494
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
10-(3-dibenzofuran-4-ylphenyl)-2,3-dimethylphenanthro[9,10-b]pyrazine;7-(3-dibenzofuran-4-ylphenyl)-3-phenylphenanthro[9,10-b]pyrazine;10-(3-dibenzofuran-4-ylphenyl)-3-phenylphenanthro[9,10-b]pyrazine
CID 162190524
3-[3-[6-(6-dibenzofuran-4-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063442
2-(3-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyridine
CID 89369609
3-[2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063383
3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063365
3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 129063368
3-(3-dibenzofuran-4-ylphenyl)-6,11-bis(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-4-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-4-ylphenyl)-7,10-dimethylphenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine;3-(4-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 159901904

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine (CID 58410421) is 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cnc32)cc1.
What is the InChIKey of 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The InChIKey is XICJMHYJVQNSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-11-29(12-4-1)31-21-23-37-40(26-31)41-27-32(30-13-5-2-6-14-30)22-24-38(41)45-44(37)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-36-17-7-8-20-43(36)49-46(35)39/h1-28H.
What are the key properties of 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).