12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene

C32H18N4 — CID 164528206

About 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene

12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene (PubChem CID 164528206) has the molecular formula C32H18N4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene
• PubChem CID: 164528206
• Molecular Formula: C32H18N4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.15
• IUPAC Name: 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene
• SMILES: c1ccc(-n2c3cccc4cccc(c43)c3c4c5ccncc5n5c6cnccc6c(cc32)c45)cc1
• InChI: InChI=1S/C32H18N4/c1-2-8-20(9-3-1)35-25-11-5-7-19-6-4-10-23(29(19)25)30-26(35)16-24-21-12-14-33-17-27(21)36-28-18-34-15-13-22(28)31(30)32(24)36/h1-18H
• InChIKey: TTZKSJUGNSYJBP-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene?

The IUPAC name of 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene (CID 164528206) is 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene.

What is the SMILES notation for 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene?

The canonical SMILES for 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene is c1ccc(-n2c3cccc4cccc(c43)c3c4c5ccncc5n5c6cnccc6c(cc32)c45)cc1.

What is the InChIKey of 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene?

The InChIKey is TTZKSJUGNSYJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4/c1-2-8-20(9-3-1)35-25-11-5-7-19-6-4-10-23(29(19)25)30-26(35)16-24-21-12-14-33-17-27(21)36-28-18-34-15-13-22(28)31(30)32(24)36/h1-18H.

What are the key properties of 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene?

12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene has a molecular weight of 458.52 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene is sourced from PubChem (CID 164528206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).