28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene

C38H23N5 — CID 163804464

About 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene

28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene (PubChem CID 163804464) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• PubChem CID: 163804464
• Molecular Formula: C38H23N5
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.20
• IUPAC Name: 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5ccc6c(c7ccncc7c7nccn67)c5n(-c5ccccc5)c4c32)cc1
• InChI: InChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-32-14-8-7-13-26(32)28-15-16-30-29-17-18-33-34(27-19-20-39-23-31(27)38-40-21-22-41(33)38)35(29)43(37(30)36(28)42)25-11-5-2-6-12-25/h1-23H
• InChIKey: WYQBCKZQQDDADL-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 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The IUPAC name of 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene (CID 163804464) is 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene is c1ccc(-n2c3ccccc3c3ccc4c5ccc6c(c7ccncc7c7nccn67)c5n(-c5ccccc5)c4c32)cc1.

What is the InChIKey of 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

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

What are the key properties of 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene?

28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-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 28,31-diphenyl-6,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 163804464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).