5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

C49H30N4O — CID 155018318

About 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 155018318) has the molecular formula C49H30N4O and a molecular weight of 690.81 g/mol. Its IUPAC name is 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 155018318
• Molecular Formula: C49H30N4O
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.24
• IUPAC Name: 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C49H30N4O/c1-2-12-31(13-3-1)41-30-42(51-48(50-41)34-26-28-35(29-27-34)53-43-19-9-6-14-36(43)37-15-7-10-20-44(37)53)32-22-24-33(25-23-32)47-39-17-5-4-16-38(39)46-40-18-8-11-21-45(40)54-49(46)52-47/h1-30H
• InChIKey: UDGCRZXDXCZDRP-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 155018318) is 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.

What is the InChIKey of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is UDGCRZXDXCZDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O/c1-2-12-31(13-3-1)41-30-42(51-48(50-41)34-26-28-35(29-27-34)53-43-19-9-6-14-36(43)37-15-7-10-20-44(37)53)32-22-24-33(25-23-32)47-39-17-5-4-16-38(39)46-40-18-8-11-21-45(40)54-49(46)52-47/h1-30H.

What are the key properties of 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?

5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 690.81 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 155018318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).