2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine

C57H33N3O — CID 167411750

About 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine

2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 167411750) has the molecular formula C57H33N3O and a molecular weight of 775.91 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 167411750
• Molecular Formula: C57H33N3O
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.26
• IUPAC Name: 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4o3)nc(-c3ccccc3-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C57H33N3O/c1-2-13-37(14-3-1)55-58-56(60-57(59-55)50-33-38-15-4-9-26-49(38)61-50)47-22-8-7-21-43(47)42-20-6-5-19-41(42)40-31-39-30-29-36-17-11-24-45-44-23-10-16-34-27-28-35-18-12-25-46(53(35)51(34)44)48(32-40)54(39)52(36)45/h1-33H/b45-44-,48-46-
• InChIKey: MUZWXTZZJAVLQC-JHYKMGKZSA-N
• XLogP: 15.31
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	15.31
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 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine (CID 167411750) is 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4o3)nc(-c3ccccc3-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is MUZWXTZZJAVLQC-JHYKMGKZSA-N. The full InChI is InChI=1S/C57H33N3O/c1-2-13-37(14-3-1)55-58-56(60-57(59-55)50-33-38-15-4-9-26-49(38)61-50)47-22-8-7-21-43(47)42-20-6-5-19-41(42)40-31-39-30-29-36-17-11-24-45-44-23-10-16-34-27-28-35-18-12-25-46(53(35)51(34)44)48(32-40)54(39)52(36)45/h1-33H/b45-44-,48-46-.

What are the key properties of 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine?

2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 775.91 g/mol, XLogP of 15.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-4-[2-[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]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167411750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).