3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole

C46H34N4O — CID 144956041

About 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole

3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole (PubChem CID 144956041) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
• PubChem CID: 144956041
• Molecular Formula: C46H34N4O
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.27
• IUPAC Name: 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
• SMILES: C=C/C=C(\C=C/C)n1c2ccccc2c2cc(C3C=c4c(oc5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c45)=CC3)ccc21
• InChI: InChI=1S/C46H34N4O/c1-3-12-33(13-4-2)50-42-18-6-5-14-35(42)36-26-30(20-22-43(36)50)31-21-23-44-37(27-31)46-34(15-11-19-45(46)51-44)32-28-40(38-16-7-9-24-47-38)49-41(29-32)39-17-8-10-25-48-39/h3-20,22-29,31H,1,21H2,2H3/b13-4-,33-12+
• InChIKey: GJRHNWNPSOOJHM-HRDDCWLHSA-N
• XLogP: 10.08
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole?

The IUPAC name of 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole (CID 144956041) is 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole.

What is the SMILES notation for 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole?

The canonical SMILES for 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole is C=C/C=C(\C=C/C)n1c2ccccc2c2cc(C3C=c4c(oc5cccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)c45)=CC3)ccc21.

What is the InChIKey of 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole?

The InChIKey is GJRHNWNPSOOJHM-HRDDCWLHSA-N. The full InChI is InChI=1S/C46H34N4O/c1-3-12-33(13-4-2)50-42-18-6-5-14-35(42)36-26-30(20-22-43(36)50)31-21-23-44-37(27-31)46-34(15-11-19-45(46)51-44)32-28-40(38-16-7-9-24-47-38)49-41(29-32)39-17-8-10-25-48-39/h3-20,22-29,31H,1,21H2,2H3/b13-4-,33-12+.

What are the key properties of 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole?

3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole has a molecular weight of 658.81 g/mol, XLogP of 10.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(2,6-dipyridin-2-yl-4-pyridinyl)-2,3-dihydrodibenzofuran-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole is sourced from PubChem (CID 144956041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).