6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole

C30H21N3O — CID 135264453

About 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole

6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole (PubChem CID 135264453) has the molecular formula C30H21N3O and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole
• PubChem CID: 135264453
• Molecular Formula: C30H21N3O
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.17
• IUPAC Name: 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole
• SMILES: C=C/C=C\C=C\c1cc(-c2ccccc2)nc(-n2c3ccccc3c3c4occc4ccc32)n1
• InChI: InChI=1S/C30H21N3O/c1-2-3-4-8-13-23-20-25(21-11-6-5-7-12-21)32-30(31-23)33-26-15-10-9-14-24(26)28-27(33)17-16-22-18-19-34-29(22)28/h2-20H,1H2/b4-3-,13-8+
• InChIKey: XQEAHRIJABMYNT-RHWWGGFXSA-N
• XLogP: 7.74
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	7.74
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 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole?

The IUPAC name of 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole (CID 135264453) is 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole.

What is the SMILES notation for 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole?

The canonical SMILES for 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole is C=C/C=C\C=C\c1cc(-c2ccccc2)nc(-n2c3ccccc3c3c4occc4ccc32)n1.

What is the InChIKey of 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole?

The InChIKey is XQEAHRIJABMYNT-RHWWGGFXSA-N. The full InChI is InChI=1S/C30H21N3O/c1-2-3-4-8-13-23-20-25(21-11-6-5-7-12-21)32-30(31-23)33-26-15-10-9-14-24(26)28-27(33)17-16-22-18-19-34-29(22)28/h2-20H,1H2/b4-3-,13-8+.

What are the key properties of 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole?

6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole has a molecular weight of 439.52 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylpyrimidin-2-yl]furo[3,2-c]carbazole is sourced from PubChem (CID 135264453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).