4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine

C56H32N2O — CID 167410989

About 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine

4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine (PubChem CID 167410989) has the molecular formula C56H32N2O and a molecular weight of 748.88 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine
• PubChem CID: 167410989
• Molecular Formula: C56H32N2O
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.25
• IUPAC Name: 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C56H32N2O/c1-2-12-36(13-3-1)56-57-48(32-49(58-56)46-24-11-23-45-41-19-6-7-25-50(41)59-55(45)46)40-18-5-4-17-39(40)38-30-37-29-28-35-15-9-21-43-42-20-8-14-33-26-27-34-16-10-22-44(53(34)51(33)42)47(31-38)54(37)52(35)43/h1-32H/b43-42-,47-44-
• InChIKey: XGIQMHNLXDBMON-UVBXTWTKSA-N
• XLogP: 15.40
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	15.40
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-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine (CID 167410989) is 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc(-c3cccc4c3oc3ccccc34)n2)cc1.

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

The InChIKey is XGIQMHNLXDBMON-UVBXTWTKSA-N. The full InChI is InChI=1S/C56H32N2O/c1-2-12-36(13-3-1)56-57-48(32-49(58-56)46-24-11-23-45-41-19-6-7-25-50(41)59-55(45)46)40-18-5-4-17-39(40)38-30-37-29-28-35-15-9-21-43-42-20-8-14-33-26-27-34-16-10-22-44(53(34)51(33)42)47(31-38)54(37)52(35)43/h1-32H/b43-42-,47-44-.

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

4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine has a molecular weight of 748.88 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-6-[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)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 167410989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).