4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide

C60H51Bi3N6O6 — CID 172726449

About 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide

4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide (PubChem CID 172726449) has the molecular formula C60H51Bi3N6O6 and a molecular weight of 1579.04 g/mol. Its IUPAC name is 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide.

Molecular Properties

• Compound Name: 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide
• PubChem CID: 172726449
• Molecular Formula: C60H51Bi3N6O6
• Molecular Weight: 1579.04 g/mol
• Exact Mass: 1578.33
• IUPAC Name: 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide
• SMILES: C=CNC(=O)c1ccc([Bi](c2ccc(C(=O)NC=C)cc2)c2cc([Bi](c3ccc(C(=O)NC=C)cc3)c3ccc(C(=O)NC=C)cc3)cc([Bi](c3ccc(C(=O)NC=C)cc3)c3ccc(C(=O)NC=C)cc3)c2)cc1
• InChI: InChI=1S/6C9H8NO.C6H3.3Bi/c6*1-2-10-9(11)8-6-4-3-5-7-8;1-2-4-6-5-3-1;;;/h6*2,4-7H,1H2,(H,10,11);1,4-5H
• InChIKey: HFEHSSPCGCLNQB-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1579.04
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide?

The IUPAC name of 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide (CID 172726449) is 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide.

What is the SMILES notation for 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide?

The canonical SMILES for 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide is C=CNC(=O)c1ccc([Bi](c2ccc(C(=O)NC=C)cc2)c2cc([Bi](c3ccc(C(=O)NC=C)cc3)c3ccc(C(=O)NC=C)cc3)cc([Bi](c3ccc(C(=O)NC=C)cc3)c3ccc(C(=O)NC=C)cc3)c2)cc1.

What is the InChIKey of 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide?

The InChIKey is HFEHSSPCGCLNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H8NO.C6H3.3Bi/c6*1-2-10-9(11)8-6-4-3-5-7-8;1-2-4-6-5-3-1;;;/h6*2,4-7H,1H2,(H,10,11);1,4-5H;;;.

What are the key properties of 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide?

4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide has a molecular weight of 1579.04 g/mol, XLogP of 2.47, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis[bis[4-(ethenylcarbamoyl)phenyl]bismuthanyl]phenyl]-[4-(ethenylcarbamoyl)phenyl]bismuthanyl]-N-ethenylbenzamide is sourced from PubChem (CID 172726449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).