(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one

C44H38N4O2 — CID 171729373

About (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one

(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one (PubChem CID 171729373) has the molecular formula C44H38N4O2 and a molecular weight of 654.81 g/mol. Its IUPAC name is (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 171729373
• Molecular Formula: C44H38N4O2
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.30
• IUPAC Name: (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one
• SMILES: CCC1(Cc2ccccc2)N=c2cc/c(=C3/C(=O)C(c4ccc5c6c(cccc46)NC(CC)(Cc4ccccc4)N5)=C3O)c3cccc(c23)N1
• InChI: InChI=1S/C44H38N4O2/c1-3-43(25-27-13-7-5-8-14-27)45-33-19-11-17-29-31(21-23-35(47-43)37(29)33)39-41(49)40(42(39)50)32-22-24-36-38-30(32)18-12-20-34(38)46-44(4-2,48-36)26-28-15-9-6-10-16-28/h5-24,45-47,49H,3-4,25-26H2,1-2H3/b40-32-
• InChIKey: ROJXGLUNSOSPDW-KCFYYHDHSA-N
• XLogP: 8.28
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one (CID 171729373) is (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one is CCC1(Cc2ccccc2)N=c2cc/c(=C3/C(=O)C(c4ccc5c6c(cccc46)NC(CC)(Cc4ccccc4)N5)=C3O)c3cccc(c23)N1.

What is the InChIKey of (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one?

The InChIKey is ROJXGLUNSOSPDW-KCFYYHDHSA-N. The full InChI is InChI=1S/C44H38N4O2/c1-3-43(25-27-13-7-5-8-14-27)45-33-19-11-17-29-31(21-23-35(47-43)37(29)33)39-41(49)40(42(39)50)32-22-24-36-38-30(32)18-12-20-34(38)46-44(4-2,48-36)26-28-15-9-6-10-16-28/h5-24,45-47,49H,3-4,25-26H2,1-2H3/b40-32-.

What are the key properties of (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one?

(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 654.81 g/mol, XLogP of 8.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 171729373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).