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)-6-phenylpyrazine

C38H22N2 — CID 167410691

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)-6-phenylpyrazine

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)-6-phenylpyrazine (PubChem CID 167410691) has the molecular formula C38H22N2 and a molecular weight of 506.61 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)-6-phenylpyrazine.

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)-6-phenylpyrazine
• PubChem CID: 167410691
• Molecular Formula: C38H22N2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.18
• 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)-6-phenylpyrazine
• SMILES: c1ccc(-c2cncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C38H22N2/c1-2-7-23(8-3-1)33-21-39-22-34(40-33)28-19-27-18-17-26-10-5-13-30-29-12-4-9-24-15-16-25-11-6-14-31(37(25)35(24)29)32(20-28)38(27)36(26)30/h1-22H/b30-29-,32-31-
• InChIKey: LDDNQUIWPNOBAZ-IOYDOZLVSA-N
• XLogP: 10.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-6-phenylpyrazine?

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)-6-phenylpyrazine (CID 167410691) 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)-6-phenylpyrazine.

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)-6-phenylpyrazine?

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)-6-phenylpyrazine is c1ccc(-c2cncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

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)-6-phenylpyrazine?

The InChIKey is LDDNQUIWPNOBAZ-IOYDOZLVSA-N. The full InChI is InChI=1S/C38H22N2/c1-2-7-23(8-3-1)33-21-39-22-34(40-33)28-19-27-18-17-26-10-5-13-30-29-12-4-9-24-15-16-25-11-6-14-31(37(25)35(24)29)32(20-28)38(27)36(26)30/h1-22H/b30-29-,32-31-.

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)-6-phenylpyrazine?

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)-6-phenylpyrazine has a molecular weight of 506.61 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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)-6-phenylpyrazine is sourced from PubChem (CID 167410691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).