2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine

C46H28N2O — CID 167252757

IUPAC2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C46H28N2O/c1-2-11-30(12-3-1)41-28-42(34-23-25-44-40(27-34)37-16-8-9-17-43(37)49-44)48-46(47-41)32-20-18-31(19-21-32)45-36-15-7-5-13-33(36)26-39-35-14-6-4-10-29(35)22-24-38(39)45/h1-28H
InChIKeyMMVVSEISFZSXTA-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.50
Rot. Bonds4

About 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine

2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine (PubChem CID 167252757) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
PubChem CID167252757
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C46H28N2O/c1-2-11-30(12-3-1)41-28-42(34-23-25-44-40(27-34)37-16-8-9-17-43(37)49-44)48-46(47-41)32-20-18-31(19-21-32)45-36-15-7-5-13-33(36)26-39-35-14-6-4-10-29(35)22-24-38(39)45/h1-28H
InChIKeyMMVVSEISFZSXTA-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 167250398
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-2,6-diphenylpyrimidine
CID 153121371
2-chrysen-2-yl-4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176851515
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-dibenzofuran-2-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 176617028
4-(6-dibenzofuran-2-ylnaphthalen-2-yl)-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176632580
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583028
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-2,6-diphenylpyrimidine
CID 154600192
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794
2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-4,6-diphenylpyrimidine
CID 118503439

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine?
The IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine (CID 167252757) is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine?
The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine?
The InChIKey is MMVVSEISFZSXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-2-11-30(12-3-1)41-28-42(34-23-25-44-40(27-34)37-16-8-9-17-43(37)49-44)48-46(47-41)32-20-18-31(19-21-32)45-36-15-7-5-13-33(36)26-39-35-14-6-4-10-29(35)22-24-38(39)45/h1-28H.
What are the key properties of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine?
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine 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 2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine is sourced from PubChem (CID 167252757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).