2-dibenzofuran-1-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

C61H35N3O — CID 167411335

About 2-dibenzofuran-1-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-dibenzofuran-1-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 167411335) has the molecular formula C61H35N3O and a molecular weight of 825.97 g/mol. Its IUPAC name is 2-dibenzofuran-1-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-dibenzofuran-1-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: 167411335
• Molecular Formula: C61H35N3O
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.28
• IUPAC Name: 2-dibenzofuran-1-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(-c3ccccc3-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C61H35N3O/c1-2-14-39(15-3-1)59-62-60(64-61(63-59)50-27-13-29-53-58(50)49-23-8-9-28-52(49)65-53)48-22-7-6-21-44(48)43-20-5-4-19-42(43)41-34-40-33-32-38-17-11-25-46-45-24-10-16-36-30-31-37-18-12-26-47(56(37)54(36)45)51(35-41)57(40)55(38)46/h1-35H/b46-45-,51-47-
• InChIKey: JKWWIDICNFCQRW-RCBFGCDBSA-N
• XLogP: 16.46
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	16.46
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-dibenzofuran-1-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-dibenzofuran-1-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 167411335) is 2-dibenzofuran-1-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-dibenzofuran-1-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-dibenzofuran-1-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(-c3ccccc3-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-1-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 JKWWIDICNFCQRW-RCBFGCDBSA-N. The full InChI is InChI=1S/C61H35N3O/c1-2-14-39(15-3-1)59-62-60(64-61(63-59)50-27-13-29-53-58(50)49-23-8-9-28-52(49)65-53)48-22-7-6-21-44(48)43-20-5-4-19-42(43)41-34-40-33-32-38-17-11-25-46-45-24-10-16-36-30-31-37-18-12-26-47(56(37)54(36)45)51(35-41)57(40)55(38)46/h1-35H/b46-45-,51-47-.

What are the key properties of 2-dibenzofuran-1-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-dibenzofuran-1-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 825.97 g/mol, XLogP of 16.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-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 167411335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).