phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate

C55H43N3O2 — CID 164705527

About phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate

phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate (PubChem CID 164705527) has the molecular formula C55H43N3O2 and a molecular weight of 777.97 g/mol. Its IUPAC name is phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate.

Molecular Properties

• Compound Name: phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
• PubChem CID: 164705527
• Molecular Formula: C55H43N3O2
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.34
• IUPAC Name: phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
• SMILES: O=C(CCC1(CC2(CC3(CCc4ccccc4)c4ccccc4-c4ncccc43)c3ccccc3-c3ncccc32)c2ccccc2-c2ncccc21)Oc1ccccc1
• InChI: InChI=1S/C55H43N3O2/c59-49(60-39-18-5-2-6-19-39)30-32-54(44-24-11-8-21-41(44)51-47(54)27-14-34-57-51)37-55(45-25-12-9-22-42(45)52-48(55)28-15-35-58-52)36-53(31-29-38-16-3-1-4-17-38)43-23-10-7-20-40(43)50-46(53)26-13-33-56-50/h1-28,33-35H,29-32,36-37H2
• InChIKey: FKTKHINXUCEPMX-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate?

The IUPAC name of phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate (CID 164705527) is phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate.

What is the SMILES notation for phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate?

The canonical SMILES for phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate is O=C(CCC1(CC2(CC3(CCc4ccccc4)c4ccccc4-c4ncccc43)c3ccccc3-c3ncccc32)c2ccccc2-c2ncccc21)Oc1ccccc1.

What is the InChIKey of phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate?

The InChIKey is FKTKHINXUCEPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3O2/c59-49(60-39-18-5-2-6-19-39)30-32-54(44-24-11-8-21-41(44)51-47(54)27-14-34-57-51)37-55(45-25-12-9-22-42(45)52-48(55)28-15-35-58-52)36-53(31-29-38-16-3-1-4-17-38)43-23-10-7-20-40(43)50-46(53)26-13-33-56-50/h1-28,33-35H,29-32,36-37H2.

What are the key properties of phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate?

phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate has a molecular weight of 777.97 g/mol, XLogP of 11.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate is sourced from PubChem (CID 164705527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).