2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine

C51H27N3OS2 — CID 171051327

About 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine

2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine (PubChem CID 171051327) has the molecular formula C51H27N3OS2 and a molecular weight of 761.93 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171051327
• Molecular Formula: C51H27N3OS2
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.16
• IUPAC Name: 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5ccc6sc7cccc8c9ccccc9c5c6c78)cc4)nc(-c4cccc5c4sc4ccccc45)n3)ccc12
• InChI: InChI=1S/C51H27N3OS2/c1-2-12-36-32(9-1)37-13-8-18-43-46(37)47-44(56-43)26-25-31(45(36)47)28-19-21-29(22-20-28)49-52-50(30-23-24-34-33-10-3-5-16-40(33)55-41(34)27-30)54-51(53-49)39-15-7-14-38-35-11-4-6-17-42(35)57-48(38)39/h1-27H
• InChIKey: KIQFARVOLYABKJ-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.93
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine (CID 171051327) is 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine is c1ccc2c(c1)oc1cc(-c3nc(-c4ccc(-c5ccc6sc7cccc8c9ccccc9c5c6c78)cc4)nc(-c4cccc5c4sc4ccccc45)n3)ccc12.

What is the InChIKey of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine?

The InChIKey is KIQFARVOLYABKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27N3OS2/c1-2-12-36-32(9-1)37-13-8-18-43-46(37)47-44(56-43)26-25-31(45(36)47)28-19-21-29(22-20-28)49-52-50(30-23-24-34-33-10-3-5-16-40(33)55-41(34)27-30)54-51(53-49)39-15-7-14-38-35-11-4-6-17-42(35)57-48(38)39/h1-27H.

What are the key properties of 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine?

2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine has a molecular weight of 761.93 g/mol, XLogP of 14.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171051327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).