5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine

C48H28N4 — CID 167411909

About 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine

5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine (PubChem CID 167411909) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine.

Molecular Properties

• Compound Name: 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine
• PubChem CID: 167411909
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine
• SMILES: c1ccc(-c2ncc(-c3ncc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C48H28N4/c1-3-10-32(11-4-1)46-47(33-12-5-2-6-13-33)52-41(28-49-46)48-50-26-36(27-51-48)35-24-34-23-22-31-15-8-18-38-37-17-7-14-29-20-21-30-16-9-19-39(44(30)42(29)37)40(25-35)45(34)43(31)38/h1-28H/b38-37-,40-39-
• InChIKey: RBQWQGSPTCXEOZ-OZNSGRFJSA-N
• XLogP: 12.29
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine?

The IUPAC name of 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine (CID 167411909) is 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine.

What is the SMILES notation for 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine?

The canonical SMILES for 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine is c1ccc(-c2ncc(-c3ncc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)nc2-c2ccccc2)cc1.

What is the InChIKey of 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine?

The InChIKey is RBQWQGSPTCXEOZ-OZNSGRFJSA-N. The full InChI is InChI=1S/C48H28N4/c1-3-10-32(11-4-1)46-47(33-12-5-2-6-13-33)52-41(28-49-46)48-50-26-36(27-51-48)35-24-34-23-22-31-15-8-18-38-37-17-7-14-29-20-21-30-16-9-19-39(44(30)42(29)37)40(25-35)45(34)43(31)38/h1-28H/b38-37-,40-39-.

What are the key properties of 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine?

5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine has a molecular weight of 660.78 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(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)pyrimidin-2-yl]-2,3-diphenylpyrazine is sourced from PubChem (CID 167411909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).