2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione

C51H81N5O3 — CID 177475794

About 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione

2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione (PubChem CID 177475794) has the molecular formula C51H81N5O3 and a molecular weight of 812.24 g/mol. Its IUPAC name is 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione.

Molecular Properties

• Compound Name: 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
• PubChem CID: 177475794
• Molecular Formula: C51H81N5O3
• Molecular Weight: 812.24 g/mol
• Exact Mass: 811.63
• IUPAC Name: 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
• SMILES: CCCCCCCCCCCCCCCCCCn1c(=O)nc2n(CCCCCCCCCCCCCCCCCC)c3nc(-c4ccccc4)[nH]c(=O)c3cc-2c1=O
• InChI: InChI=1S/C51H81N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-55-47-44(49(57)53-46(52-47)43-38-34-33-35-39-43)42-45-48(55)54-51(59)56(50(45)58)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39,42H,3-32,36-37,40-41H2,1-2H3,(H,52,53,57)
• InChIKey: NQSXWIXOTZLSIU-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.24
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?

The IUPAC name of 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione (CID 177475794) is 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione.

What is the SMILES notation for 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?

The canonical SMILES for 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione is CCCCCCCCCCCCCCCCCCn1c(=O)nc2n(CCCCCCCCCCCCCCCCCC)c3nc(-c4ccccc4)[nH]c(=O)c3cc-2c1=O.

What is the InChIKey of 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?

The InChIKey is NQSXWIXOTZLSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81N5O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-55-47-44(49(57)53-46(52-47)43-38-34-33-35-39-43)42-45-48(55)54-51(59)56(50(45)58)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39,42H,3-32,36-37,40-41H2,1-2H3,(H,52,53,57).

What are the key properties of 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?

2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione has a molecular weight of 812.24 g/mol, XLogP of 13.94, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione is sourced from PubChem (CID 177475794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).