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

C57H33N3O — CID 167412385

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

2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167412385) has the molecular formula C57H33N3O and a molecular weight of 775.91 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167412385
• Molecular Formula: C57H33N3O
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.26
• IUPAC Name: 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc(-c4ccccc4-c4cc5ccccc5o4)n3)cc2)cc1
• InChI: InChI=1S/C57H33N3O/c1-2-11-34(12-3-1)35-23-28-39(29-24-35)55-58-56(60-57(59-55)47-18-6-5-17-43(47)50-33-40-13-4-7-22-49(40)61-50)42-31-41-30-27-38-15-9-20-45-44-19-8-14-36-25-26-37-16-10-21-46(53(37)51(36)44)48(32-42)54(41)52(38)45/h1-33H/b45-44-,48-46-
• InChIKey: LGWMJOSFPCXQGV-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-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine (CID 167412385) is 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc(-c4ccccc4-c4cc5ccccc5o4)n3)cc2)cc1.

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

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

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

2-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-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-[2-(1-benzofuran-2-yl)phenyl]-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)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167412385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).