28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene

C33H20N4 — CID 157364303

About 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene

28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 157364303) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene
• PubChem CID: 157364303
• Molecular Formula: C33H20N4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.17
• IUPAC Name: 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c32)Cc2cc3c(cc2-4)c2ccncc2n2ccnc32)cc1
• InChI: InChI=1S/C33H20N4/c1-2-6-21(7-3-1)37-30-9-5-4-8-23(30)25-11-10-22-26-18-27-24-12-13-34-19-31(24)36-15-14-35-33(36)29(27)17-20(26)16-28(22)32(25)37/h1-15,17-19H,16H2
• InChIKey: FOSYPMPNEDFBIK-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene?

The IUPAC name of 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene (CID 157364303) is 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene is c1ccc(-n2c3ccccc3c3ccc4c(c32)Cc2cc3c(cc2-4)c2ccncc2n2ccnc32)cc1.

What is the InChIKey of 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene?

The InChIKey is FOSYPMPNEDFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4/c1-2-6-21(7-3-1)37-30-9-5-4-8-23(30)25-11-10-22-26-18-27-24-12-13-34-19-31(24)36-15-14-35-33(36)29(27)17-20(26)16-28(22)32(25)37/h1-15,17-19H,16H2.

What are the key properties of 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene?

28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene has a molecular weight of 472.55 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 157364303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).