4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine

C52H30N2O — CID 167411755

About 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine

4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine (PubChem CID 167411755) has the molecular formula C52H30N2O and a molecular weight of 698.83 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine
• PubChem CID: 167411755
• Molecular Formula: C52H30N2O
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.24
• IUPAC Name: 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5o4)cc3)cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C52H30N2O/c1-2-9-36(10-3-1)52-53-44(31-19-21-32(22-20-31)47-29-37-11-4-5-18-46(37)55-47)30-45(54-52)39-27-38-26-25-35-13-7-16-41-40-15-6-12-33-23-24-34-14-8-17-42(50(34)48(33)40)43(28-39)51(38)49(35)41/h1-30H/b41-40-,43-42-
• InChIKey: SUUWQBCXLWGLOU-NBERVTRZSA-N
• XLogP: 14.25
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	14.25
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 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine?

The IUPAC name of 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine (CID 167411755) is 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5o4)cc3)cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine?

The InChIKey is SUUWQBCXLWGLOU-NBERVTRZSA-N. The full InChI is InChI=1S/C52H30N2O/c1-2-9-36(10-3-1)52-53-44(31-19-21-32(22-20-31)47-29-37-11-4-5-18-46(37)55-47)30-45(54-52)39-27-38-26-25-35-13-7-16-41-40-15-6-12-33-23-24-34-14-8-17-42(50(34)48(33)40)43(28-39)51(38)49(35)41/h1-30H/b41-40-,43-42-.

What are the key properties of 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine?

4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine has a molecular weight of 698.83 g/mol, XLogP of 14.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-benzofuran-2-yl)phenyl]-6-(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)-2-phenylpyrimidine is sourced from PubChem (CID 167411755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).