2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine

C37H21N3 — CID 167412066

About 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine

2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine (PubChem CID 167412066) has the molecular formula C37H21N3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine.

Molecular Properties

• Compound Name: 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine
• PubChem CID: 167412066
• Molecular Formula: C37H21N3
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine
• SMILES: c1ccc(-c2cnc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cn2)nc1
• InChI: InChI=1S/C37H21N3/c1-2-17-38-31(12-1)33-21-39-32(20-40-33)26-18-25-16-15-24-7-4-10-28-27-9-3-6-22-13-14-23-8-5-11-29(36(23)34(22)27)30(19-26)37(25)35(24)28/h1-21H/b28-27-,30-29-
• InChIKey: LPRZMNLDQNGQNX-HZUKNNFDSA-N
• XLogP: 9.56
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine?

The IUPAC name of 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine (CID 167412066) is 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine.

What is the SMILES notation for 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine?

The canonical SMILES for 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine is c1ccc(-c2cnc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cn2)nc1.

What is the InChIKey of 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine?

The InChIKey is LPRZMNLDQNGQNX-HZUKNNFDSA-N. The full InChI is InChI=1S/C37H21N3/c1-2-17-38-31(12-1)33-21-39-32(20-40-33)26-18-25-16-15-24-7-4-10-28-27-9-3-6-22-13-14-23-8-5-11-29(36(23)34(22)27)30(19-26)37(25)35(24)28/h1-21H/b28-27-,30-29-.

What are the key properties of 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine?

2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine has a molecular weight of 507.60 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-5-pyridin-2-ylpyrazine is sourced from PubChem (CID 167412066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).