18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene

C39H24N4 — CID 163432464

About 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene

18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene (PubChem CID 163432464) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene.

Molecular Properties

• Compound Name: 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene
• PubChem CID: 163432464
• Molecular Formula: C39H24N4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.20
• IUPAC Name: 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5c(ccc6c7ccccc7c7nccn7c65)n(-c5ccccc5)c4c32)cc1
• InChI: InChI=1S/C39H24N4/c1-3-11-25(12-4-1)42-33-18-10-9-16-28(33)30-19-20-32-35-34(43(38(32)37(30)42)26-13-5-2-6-14-26)22-21-29-27-15-7-8-17-31(27)39-40-23-24-41(39)36(29)35/h1-24H
• InChIKey: YVFOWVFKJKXMIP-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 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene?

The IUPAC name of 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene (CID 163432464) is 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene.

What is the SMILES notation for 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene?

The canonical SMILES for 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene is c1ccc(-n2c3ccccc3c3ccc4c5c(ccc6c7ccccc7c7nccn7c65)n(-c5ccccc5)c4c32)cc1.

What is the InChIKey of 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene?

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

What are the key properties of 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene?

18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-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 18,21-diphenyl-3,6,18,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 163432464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).