4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine

C54H32N2O2 — CID 139447211

IUPAC4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc(-c5cccc6c5oc5c6ccc6ccc7ccccc7c65)c4)n3)c2)cc1
InChIInChI=1S/C54H32N2O2/c1-2-11-33(12-3-1)36-14-8-16-38(29-36)47-32-48(39-26-27-44-43-19-6-7-22-49(43)57-50(44)31-39)56-54(55-47)40-17-9-15-37(30-40)42-20-10-21-45-46-28-25-35-24-23-34-13-4-5-18-41(34)51(35)53(46)58-52(42)45/h1-32H
InChIKeyBURDYDZMRNHKIZ-UHFFFAOYSA-N
MW740.86 g/mol
LogP14.92
Rot. Bonds5

About 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine

4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine (PubChem CID 139447211) has the molecular formula C54H32N2O2 and a molecular weight of 740.86 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
PubChem CID139447211
Molecular FormulaC54H32N2O2
Molecular Weight740.86 g/mol
Exact Mass740.25
IUPAC Name4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc(-c5cccc6c5oc5c6ccc6ccc7ccccc7c65)c4)n3)c2)cc1
InChIInChI=1S/C54H32N2O2/c1-2-11-33(12-3-1)36-14-8-16-38(29-36)47-32-48(39-26-27-44-43-19-6-7-22-49(43)57-50(44)31-39)56-54(55-47)40-17-9-15-37(30-40)42-20-10-21-45-46-28-25-35-24-23-34-13-4-5-18-41(34)51(35)53(46)58-52(42)45/h1-32H
InChIKeyBURDYDZMRNHKIZ-UHFFFAOYSA-N
XLogP14.92
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613592
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 171582533
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 158286962
2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613855
2-dibenzofuran-3-yl-4-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 159392397
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583506
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171584875
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142294020
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
4-(3-dibenzofuran-3-yl-5-naphthalen-1-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171584084

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine (CID 139447211) is 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4cccc(-c5cccc6c5oc5c6ccc6ccc7ccccc7c65)c4)n3)c2)cc1.
What is the InChIKey of 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine?
The InChIKey is BURDYDZMRNHKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O2/c1-2-11-33(12-3-1)36-14-8-16-38(29-36)47-32-48(39-26-27-44-43-19-6-7-22-49(43)57-50(44)31-39)56-54(55-47)40-17-9-15-37(30-40)42-20-10-21-45-46-28-25-35-24-23-34-13-4-5-18-41(34)51(35)53(46)58-52(42)45/h1-32H.
What are the key properties of 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine?
4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine has a molecular weight of 740.86 g/mol, XLogP of 14.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 139447211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).