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

C56H32N2O — CID 167412546

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

4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 167412546) has the molecular formula C56H32N2O and a molecular weight of 748.89 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine
• PubChem CID: 167412546
• Molecular Formula: C56H32N2O
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.25
• IUPAC Name: 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4o3)cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)n2)cc1
• InChI: InChI=1S/C56H32N2O/c1-2-11-36(12-3-1)56-57-48(32-49(58-56)51-31-37-13-4-7-22-50(37)59-51)43-28-27-40(41-17-5-6-18-42(41)43)39-29-38-26-25-35-15-9-20-45-44-19-8-14-33-23-24-34-16-10-21-46(54(34)52(33)44)47(30-39)55(38)53(35)45/h1-32H/b45-44-,47-46-
• InChIKey: MBYYHRAVQODHIJ-IBWPKRNYSA-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	748.89
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-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine?

The IUPAC name of 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine (CID 167412546) is 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine.

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

The canonical SMILES for 4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc4ccccc4o3)cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)n2)cc1.

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

The InChIKey is MBYYHRAVQODHIJ-IBWPKRNYSA-N. The full InChI is InChI=1S/C56H32N2O/c1-2-11-36(12-3-1)56-57-48(32-49(58-56)51-31-37-13-4-7-22-50(37)59-51)43-28-27-40(41-17-5-6-18-42(41)43)39-29-38-26-25-35-15-9-20-45-44-19-8-14-33-23-24-34-16-10-21-46(54(34)52(33)44)47(30-39)55(38)53(35)45/h1-32H/b45-44-,47-46-.

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

4-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 748.89 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-(1-benzofuran-2-yl)-6-[4-(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)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 167412546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).