4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine

C56H32I2N4O2 — CID 166850961

About 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine

4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine (PubChem CID 166850961) has the molecular formula C56H32I2N4O2 and a molecular weight of 1046.71 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine
• PubChem CID: 166850961
• Molecular Formula: C56H32I2N4O2
• Molecular Weight: 1046.71 g/mol
• Exact Mass: 1046.06
• IUPAC Name: 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine
• SMILES: Ic1cc(-c2cccc3c2oc2ccccc23)nc(-c2cccc(-c3ccc(-c4ccc5oc6c(-c7cc(I)nc(-c8ccc(-c9ccccc9)cc8)n7)cccc6c5c4)cc3)c2)n1
• InChI: InChI=1S/C56H32I2N4O2/c57-51-31-47(59-55(61-51)37-25-23-34(24-26-37)33-9-2-1-3-10-33)45-17-8-15-43-46-30-39(27-28-50(46)64-54(43)45)36-21-19-35(20-22-36)38-11-6-12-40(29-38)56-60-48(32-52(58)62-56)44-16-7-14-42-41-13-4-5-18-49(41)63-53(42)44/h1-32H
• InChIKey: AVYSSKKECXZNRB-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.71
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine?

The IUPAC name of 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine (CID 166850961) is 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine.

What is the SMILES notation for 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine?

The canonical SMILES for 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine is Ic1cc(-c2cccc3c2oc2ccccc23)nc(-c2cccc(-c3ccc(-c4ccc5oc6c(-c7cc(I)nc(-c8ccc(-c9ccccc9)cc8)n7)cccc6c5c4)cc3)c2)n1.

What is the InChIKey of 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine?

The InChIKey is AVYSSKKECXZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32I2N4O2/c57-51-31-47(59-55(61-51)37-25-23-34(24-26-37)33-9-2-1-3-10-33)45-17-8-15-43-46-30-39(27-28-50(46)64-54(43)45)36-21-19-35(20-22-36)38-11-6-12-40(29-38)56-60-48(32-52(58)62-56)44-16-7-14-42-41-13-4-5-18-49(41)63-53(42)44/h1-32H.

What are the key properties of 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine?

4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine has a molecular weight of 1046.71 g/mol, XLogP of 15.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-6-iodo-2-[3-[4-[6-[6-iodo-2-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-2-yl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 166850961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).