22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene

C38H23N5 — CID 163498702

About 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene

22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 163498702) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• PubChem CID: 163498702
• Molecular Formula: C38H23N5
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.20
• IUPAC Name: 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6c6nccn56)c4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C38H23N5/c1-3-9-24(10-4-1)42-31-14-8-7-13-29(31)34-33(42)18-16-27-26-15-17-32-35(37(26)43(36(27)34)25-11-5-2-6-12-25)30-23-39-20-19-28(30)38-40-21-22-41(32)38/h1-23H
• InChIKey: ZEECVJZFMKMOOR-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 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The IUPAC name of 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene (CID 163498702) is 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene.

What is the SMILES notation for 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

The canonical SMILES for 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene is c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cnccc6c6nccn56)c4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

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

What are the key properties of 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene?

22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-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 22,31-diphenyl-5,10,13,22,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 163498702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).