4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine

C49H32N4O — CID 134316377

About 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine

4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 134316377) has the molecular formula C49H32N4O and a molecular weight of 692.82 g/mol. Its IUPAC name is 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 134316377
• Molecular Formula: C49H32N4O
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.26
• IUPAC Name: 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: C1=CC2=CC=C(c3nc(-c4ccccc4)cc(-c4cc(-c5ccnc6c5oc5ccccc56)cc(-n5c6ccccc6c6ccccc65)c4)n3)CC2C=C1
• InChI: InChI=1S/C49H32N4O/c1-2-13-32(14-3-1)42-30-43(52-49(51-42)34-23-22-31-12-4-5-15-33(31)26-34)36-27-35(38-24-25-50-47-41-18-8-11-21-46(41)54-48(38)47)28-37(29-36)53-44-19-9-6-16-39(44)40-17-7-10-20-45(40)53/h1-25,27-30,33H,26H2
• InChIKey: VQDCTFMDEQDOND-UHFFFAOYSA-N
• XLogP: 12.32
• 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	692.82
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine (CID 134316377) is 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine is C1=CC2=CC=C(c3nc(-c4ccccc4)cc(-c4cc(-c5ccnc6c5oc5ccccc56)cc(-n5c6ccccc6c6ccccc65)c4)n3)CC2C=C1.

What is the InChIKey of 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?

The InChIKey is VQDCTFMDEQDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O/c1-2-13-32(14-3-1)42-30-43(52-49(51-42)34-23-22-31-12-4-5-15-33(31)26-34)36-27-35(38-24-25-50-47-41-18-8-11-21-46(41)54-48(38)47)28-37(29-36)53-44-19-9-6-16-39(44)40-17-7-10-20-45(40)53/h1-25,27-30,33H,26H2.

What are the key properties of 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?

4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 692.82 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(1,8a-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]-5-carbazol-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 134316377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).