26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene

C38H23N5 — CID 163452056

About 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene

26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene (PubChem CID 163452056) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene.

Molecular Properties

• Compound Name: 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene
• PubChem CID: 163452056
• Molecular Formula: C38H23N5
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.20
• IUPAC Name: 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccc6c7ncccc7c7nccn7c6c5n(-c5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C38H23N5/c1-3-10-24(11-4-1)42-30-16-8-7-14-26(30)33-31(42)19-20-32-34(33)27-17-18-28-35-29(15-9-21-39-35)38-40-22-23-41(38)36(28)37(27)43(32)25-12-5-2-6-13-25/h1-23H
• InChIKey: QLRNFYIDEIKEOY-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene?

The IUPAC name of 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene (CID 163452056) is 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene.

What is the SMILES notation for 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene?

The canonical SMILES for 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene is c1ccc(-n2c3ccccc3c3c4c5ccc6c7ncccc7c7nccn7c6c5n(-c5ccccc5)c4ccc32)cc1.

What is the InChIKey of 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene?

The InChIKey is QLRNFYIDEIKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N5/c1-3-10-24(11-4-1)42-30-16-8-7-14-26(30)33-31(42)19-20-32-34(33)27-17-18-28-35-29(15-9-21-39-35)38-40-22-23-41(38)36(28)37(27)43(32)25-12-5-2-6-13-25/h1-23H.

What are the key properties of 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene?

26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene has a molecular weight of 549.64 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene is sourced from PubChem (CID 163452056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).