4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline

C43H31N3O — CID 146498575

About 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 146498575) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 146498575
• Molecular Formula: C43H31N3O
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.25
• IUPAC Name: 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline
• SMILES: C/C=C\C(=C/C)c1nc2c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc2c2oc3ccccc3c12
• InChI: InChI=1S/C43H31N3O/c1-3-14-28(4-2)40-39-34-19-11-12-22-38(34)47-42(39)35-21-13-20-33(41(35)46-40)29-23-25-32(26-24-29)43-44-36(30-15-7-5-8-16-30)27-37(45-43)31-17-9-6-10-18-31/h3-27H,1-2H3/b14-3-,28-4+
• InChIKey: GLKNKFJXLNINTN-OXFJJTMGSA-N
• XLogP: 11.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline (CID 146498575) is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline is C/C=C\C(=C/C)c1nc2c(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cccc2c2oc3ccccc3c12.

What is the InChIKey of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline?

The InChIKey is GLKNKFJXLNINTN-OXFJJTMGSA-N. The full InChI is InChI=1S/C43H31N3O/c1-3-14-28(4-2)40-39-34-19-11-12-22-38(34)47-42(39)35-21-13-20-33(41(35)46-40)29-23-25-32(26-24-29)43-44-36(30-15-7-5-8-16-30)27-37(45-43)31-17-9-6-10-18-31/h3-27H,1-2H3/b14-3-,28-4+.

What are the key properties of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline?

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 605.74 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 146498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).