2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine

C42H31N2O2P — CID 156509455

IUPAC2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
SMILESCP(C)(=O)c1cccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc5oc6ccccc6c45)nc3-c3ccccc3)cc2)c1
InChIInChI=1S/C42H31N2O2P/c1-47(2,45)33-18-11-17-32(27-33)28-23-25-31(26-24-28)40-39(29-13-5-3-6-14-29)44-42(41(43-40)30-15-7-4-8-16-30)35-20-12-22-37-38(35)34-19-9-10-21-36(34)46-37/h3-27H,1-2H3
InChIKeySZWBDLDQOSMLME-UHFFFAOYSA-N
MW626.70 g/mol
LogP10.96
Rot. Bonds6

About 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine

2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine (PubChem CID 156509455) has the molecular formula C42H31N2O2P and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
PubChem CID156509455
Molecular FormulaC42H31N2O2P
Molecular Weight626.70 g/mol
Exact Mass626.21
IUPAC Name2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
SMILESCP(C)(=O)c1cccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc5oc6ccccc6c45)nc3-c3ccccc3)cc2)c1
InChIInChI=1S/C42H31N2O2P/c1-47(2,45)33-18-11-17-32(27-33)28-23-25-31(26-24-28)40-39(29-13-5-3-6-14-29)44-42(41(43-40)30-15-7-4-8-16-30)35-20-12-22-37-38(35)34-19-9-10-21-36(34)46-37/h3-27H,1-2H3
InChIKeySZWBDLDQOSMLME-UHFFFAOYSA-N
XLogP10.96
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-2-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
CID 156509370
2-dibenzofuran-2-yl-3-[4-(3-dimethylphosphorylphenyl)phenyl]-5,6-diphenylpyrazine
CID 156509378
4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 162778165
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458
1-[3,5-bis(3-phenylphenyl)phenyl]dibenzofuran
CID 154618828
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425244
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139304436
2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246906
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
2-(3-phenylphenyl)-4-[2-[2-[2-[2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489923

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine?
The IUPAC name of 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine (CID 156509455) is 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine?
The canonical SMILES for 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine is CP(C)(=O)c1cccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc5oc6ccccc6c45)nc3-c3ccccc3)cc2)c1.
What is the InChIKey of 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine?
The InChIKey is SZWBDLDQOSMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N2O2P/c1-47(2,45)33-18-11-17-32(27-33)28-23-25-31(26-24-28)40-39(29-13-5-3-6-14-29)44-42(41(43-40)30-15-7-4-8-16-30)35-20-12-22-37-38(35)34-19-9-10-21-36(34)46-37/h3-27H,1-2H3.
What are the key properties of 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine?
2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine has a molecular weight of 626.70 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine is sourced from PubChem (CID 156509455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).