22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene

C33H20N4 — CID 159913716

About 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene

22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 159913716) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• PubChem CID: 159913716
• Molecular Formula: C33H20N4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.17
• IUPAC Name: 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2ccc3c5ncccc5n5ccnc5c3c2C4)cc1
• InChI: InChI=1S/C33H20N4/c1-2-7-20(8-3-1)37-27-10-5-4-9-23(27)30-25-19-26-21(22(25)14-15-28(30)37)12-13-24-31(26)33-35-17-18-36(33)29-11-6-16-34-32(24)29/h1-18H,19H2
• InChIKey: CPUREMDSWSJPPP-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 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The IUPAC name of 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene (CID 159913716) is 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

What is the SMILES notation for 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The canonical SMILES for 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2ccc3c5ncccc5n5ccnc5c3c2C4)cc1.

What is the InChIKey of 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

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

What are the key properties of 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-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 22-phenyl-4,7,12,22-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 159913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).