2-dibenzofuran-3-yl-4-[4-[3-(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 167410659

About 2-dibenzofuran-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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 167410659) has the molecular formula C61H35N3O and a molecular weight of 825.97 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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: 167410659
• Molecular Formula: C61H35N3O
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.28
• IUPAC Name: 2-dibenzofuran-3-yl-4-[4-[3-(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(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C61H35N3O/c1-2-10-40(11-3-1)59-62-60(64-61(63-59)45-30-31-48-47-17-4-5-21-53(47)65-54(48)35-45)41-27-22-36(23-28-41)42-15-6-16-43(32-42)46-33-44-29-26-39-13-8-19-50-49-18-7-12-37-24-25-38-14-9-20-51(57(38)55(37)49)52(34-46)58(44)56(39)50/h1-35H/b50-49-,52-51-
• InChIKey: KTYTUQSZOLGIKJ-FQHRVBOESA-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-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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 167410659) is 2-dibenzofuran-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-[4-[3-(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 KTYTUQSZOLGIKJ-FQHRVBOESA-N. The full InChI is InChI=1S/C61H35N3O/c1-2-10-40(11-3-1)59-62-60(64-61(63-59)45-30-31-48-47-17-4-5-21-53(47)65-54(48)35-45)41-27-22-36(23-28-41)42-15-6-16-43(32-42)46-33-44-29-26-39-13-8-19-50-49-18-7-12-37-24-25-38-14-9-20-51(57(38)55(37)49)52(34-46)58(44)56(39)50/h1-35H/b50-49-,52-51-.

What are the key properties of 2-dibenzofuran-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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-3-yl-4-[4-[3-(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 167410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).