(Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C29H17N3O3 — CID 50884479

About (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 50884479) has the molecular formula C29H17N3O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 50884479
• Molecular Formula: C29H17N3O3
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.13
• IUPAC Name: (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)o3)[nH]c2c1
• InChI: InChI=1S/C29H17N3O3/c1-16-6-10-24-25(12-16)32-29(31-24)18(15-30)13-19-8-11-26(35-19)17-7-9-22-23(14-17)28(34)21-5-3-2-4-20(21)27(22)33/h2-14H,1H3,(H,31,32)/b18-13-
• InChIKey: UWPJRXVOHQEQEP-AQTBWJFISA-N
• XLogP: 5.97
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 50884479) is (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3ccc(-c4ccc5c(c4)C(=O)c4ccccc4C5=O)o3)[nH]c2c1.

What is the InChIKey of (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is UWPJRXVOHQEQEP-AQTBWJFISA-N. The full InChI is InChI=1S/C29H17N3O3/c1-16-6-10-24-25(12-16)32-29(31-24)18(15-30)13-19-8-11-26(35-19)17-7-9-22-23(14-17)28(34)21-5-3-2-4-20(21)27(22)33/h2-14H,1H3,(H,31,32)/b18-13-.

What are the key properties of (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 455.47 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50884479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).