2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine

C45H25N3OS — CID 164721596

About 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine

2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine (PubChem CID 164721596) has the molecular formula C45H25N3OS and a molecular weight of 655.78 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine
• PubChem CID: 164721596
• Molecular Formula: C45H25N3OS
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.17
• IUPAC Name: 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccc6c(ccc7c8ccccc8sc76)c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C45H25N3OS/c1-2-8-27(9-3-1)43-46-44(48-45(47-43)30-18-20-33-32-10-4-6-12-38(32)49-39(33)25-30)29-17-19-31-28(24-29)15-14-26-16-21-37-35(41(26)31)22-23-36-34-11-5-7-13-40(34)50-42(36)37/h1-25H
• InChIKey: NLPGMWAWAKFBOG-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine (CID 164721596) is 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccc6c(ccc7c8ccccc8sc76)c54)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine?

The InChIKey is NLPGMWAWAKFBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3OS/c1-2-8-27(9-3-1)43-46-44(48-45(47-43)30-18-20-33-32-10-4-6-12-38(32)49-39(33)25-30)29-17-19-31-28(24-29)15-14-26-16-21-37-35(41(26)31)22-23-36-34-11-5-7-13-40(34)50-42(36)37/h1-25H.

What are the key properties of 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine?

2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine has a molecular weight of 655.78 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-phenyl-6-(16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-1,3,5-triazine is sourced from PubChem (CID 164721596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).