(2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide

C39H33N3O2 — CID 156643047

About (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide

(2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide (PubChem CID 156643047) has the molecular formula C39H33N3O2 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide.

Molecular Properties

• Compound Name: (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide
• PubChem CID: 156643047
• Molecular Formula: C39H33N3O2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.26
• IUPAC Name: (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide
• SMILES: [H]/N=C(N)/C(C=C)=c1/c(=C)oc2ccc(-c3cccc4oc5cc(-n6c(/C=C\C=C)c(C)c(C)c6/C=C\C=C)ccc5c34)cc12
• InChI: InChI=1S/C39H33N3O2/c1-7-10-14-32-23(4)24(5)33(15-11-8-2)42(32)27-18-19-30-36(22-27)44-35-16-12-13-29(38(30)35)26-17-20-34-31(21-26)37(25(6)43-34)28(9-3)39(40)41/h7-22H,1-3,6H2,4-5H3,(H3,40,41)/b14-10-,15-11-,37-28-
• InChIKey: XHWIRFHOGIQEAT-SKUVSJATSA-N
• XLogP: 8.49
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide?

The IUPAC name of (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide (CID 156643047) is (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide.

What is the SMILES notation for (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide?

The canonical SMILES for (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide is [H]/N=C(N)/C(C=C)=c1/c(=C)oc2ccc(-c3cccc4oc5cc(-n6c(/C=C\C=C)c(C)c(C)c6/C=C\C=C)ccc5c34)cc12.

What is the InChIKey of (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide?

The InChIKey is XHWIRFHOGIQEAT-SKUVSJATSA-N. The full InChI is InChI=1S/C39H33N3O2/c1-7-10-14-32-23(4)24(5)33(15-11-8-2)42(32)27-18-19-30-36(22-27)44-35-16-12-13-29(38(30)35)26-17-20-34-31(21-26)37(25(6)43-34)28(9-3)39(40)41/h7-22H,1-3,6H2,4-5H3,(H3,40,41)/b14-10-,15-11-,37-28-.

What are the key properties of (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide?

(2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide has a molecular weight of 575.71 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[5-[7-[2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrol-1-yl]dibenzofuran-1-yl]-2-methylidene-1-benzofuran-3-ylidene]but-3-enimidamide is sourced from PubChem (CID 156643047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).