4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide

C35H40N3O3P3 — CID 148726888

About 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide

4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide (PubChem CID 148726888) has the molecular formula C35H40N3O3P3 and a molecular weight of 643.65 g/mol. Its IUPAC name is 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 148726888
• Molecular Formula: C35H40N3O3P3
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.23
• IUPAC Name: 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide
• SMILES: O=C(NC1CCC(CCCCC2(C(=O)NCC(P)(P)P)c3ccccc3-c3ccccc32)C1)c1ocnc1-c1ccccc1
• InChI: InChI=1S/C35H40N3O3P3/c39-32(31-30(37-22-41-31)24-11-2-1-3-12-24)38-25-18-17-23(20-25)10-8-9-19-34(33(40)36-21-35(42,43)44)28-15-6-4-13-26(28)27-14-5-7-16-29(27)34/h1-7,11-16,22-23,25H,8-10,17-21,42-44H2,(H,36,40)(H,38,39)
• InChIKey: OAENNIFBGQWFET-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide (CID 148726888) is 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide is O=C(NC1CCC(CCCCC2(C(=O)NCC(P)(P)P)c3ccccc3-c3ccccc32)C1)c1ocnc1-c1ccccc1.

What is the InChIKey of 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide?

The InChIKey is OAENNIFBGQWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N3O3P3/c39-32(31-30(37-22-41-31)24-11-2-1-3-12-24)38-25-18-17-23(20-25)10-8-9-19-34(33(40)36-21-35(42,43)44)28-15-6-4-13-26(28)27-14-5-7-16-29(27)34/h1-7,11-16,22-23,25H,8-10,17-21,42-44H2,(H,36,40)(H,38,39).

What are the key properties of 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide?

4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide has a molecular weight of 643.65 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[3-[4-[9-[2,2,2-tris(phosphanyl)ethylcarbamoyl]fluoren-9-yl]butyl]cyclopentyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 148726888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).