4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene

C39H24N4 — CID 158755931

About 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene

4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene (PubChem CID 158755931) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene.

Molecular Properties

• Compound Name: 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene
• PubChem CID: 158755931
• Molecular Formula: C39H24N4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.20
• IUPAC Name: 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4c(ccc5c6ccccc6n(-c6ccccc6)c54)c4nccn4c23)cc1
• InChI: InChI=1S/C39H24N4/c1-3-11-25(12-4-1)42-33-18-10-8-16-29(33)36-34(42)22-21-30-35-31(39-40-23-24-41(39)37(30)36)20-19-28-27-15-7-9-17-32(27)43(38(28)35)26-13-5-2-6-14-26/h1-24H
• InChIKey: AEZJCBXQEHYJEX-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 27.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	9.83
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 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene?

The IUPAC name of 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene (CID 158755931) is 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene.

What is the SMILES notation for 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene?

The canonical SMILES for 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4c(ccc5c6ccccc6n(-c6ccccc6)c54)c4nccn4c23)cc1.

What is the InChIKey of 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene?

The InChIKey is AEZJCBXQEHYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-3-11-25(12-4-1)42-33-18-10-8-16-29(33)36-34(42)22-21-30-35-31(39-40-23-24-41(39)37(30)36)20-19-28-27-15-7-9-17-32(27)43(38(28)35)26-13-5-2-6-14-26/h1-24H.

What are the key properties of 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene?

4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene has a molecular weight of 548.65 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 158755931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).