2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine

C44H28N4S2 — CID 161360603

About 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 161360603) has the molecular formula C44H28N4S2 and a molecular weight of 676.87 g/mol. Its IUPAC name is 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 161360603
• Molecular Formula: C44H28N4S2
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.18
• IUPAC Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=C/C=C\C=C\c1nc(-c2cccc3sc4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc4c23)nc2c1sc1ccccc12
• InChI: InChI=1S/C44H28N4S2/c1-2-3-4-11-21-34-42-41(32-19-12-13-22-37(32)50-42)48-44(45-34)33-20-14-23-38-40(33)31-25-24-30(26-39(31)49-38)43-46-35(28-15-7-5-8-16-28)27-36(47-43)29-17-9-6-10-18-29/h2-27H,1H2/b4-3-,21-11+
• InChIKey: FFUTYSVDPPAGCD-XRIFUXLCSA-N
• XLogP: 12.43
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 161360603) is 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C=C\C=C\c1nc(-c2cccc3sc4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc4c23)nc2c1sc1ccccc12.

What is the InChIKey of 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FFUTYSVDPPAGCD-XRIFUXLCSA-N. The full InChI is InChI=1S/C44H28N4S2/c1-2-3-4-11-21-34-42-41(32-19-12-13-22-37(32)50-42)48-44(45-34)33-20-14-23-38-40(33)31-25-24-30(26-39(31)49-38)43-46-35(28-15-7-5-8-16-28)27-36(47-43)29-17-9-6-10-18-29/h2-27H,1H2/b4-3-,21-11+.

What are the key properties of 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 676.87 g/mol, XLogP of 12.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]-4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 161360603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).