21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene

C33H20N4 — CID 157065895

About 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene

21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene (PubChem CID 157065895) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene.

Molecular Properties

• Compound Name: 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene
• PubChem CID: 157065895
• Molecular Formula: C33H20N4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.17
• IUPAC Name: 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5ccncc5n5ccnc5c3c2C4)cc1
• InChI: InChI=1S/C33H20N4/c1-2-6-21(7-3-1)37-29-9-5-4-8-23(29)27-16-20-17-28-22(26(20)18-30(27)37)10-11-25-24-12-13-34-19-31(24)36-15-14-35-33(36)32(25)28/h1-16,18-19H,17H2
• InChIKey: HWTOFFGINBTCHX-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 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene?

The IUPAC name of 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene (CID 157065895) is 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene.

What is the SMILES notation for 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene?

The canonical SMILES for 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2ccc3c5ccncc5n5ccnc5c3c2C4)cc1.

What is the InChIKey of 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene?

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

What are the key properties of 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene?

21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-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 21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 157065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).