2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine

C45H25N3OS — CID 170131910

About 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine

2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine (PubChem CID 170131910) has the molecular formula C45H25N3OS and a molecular weight of 655.78 g/mol. Its IUPAC name is 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
• PubChem CID: 170131910
• Molecular Formula: C45H25N3OS
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.17
• IUPAC Name: 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)ccc1c3cccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c3ccc21
• InChI: InChI=1S/C45H25N3OS/c1-2-10-28-26(9-1)19-21-31-29-13-7-15-37(32(29)24-23-30(28)31)44-46-43(27-20-22-34-33-11-3-5-17-39(33)49-40(34)25-27)47-45(48-44)38-16-8-14-36-35-12-4-6-18-41(35)50-42(36)38/h1-25H
• InChIKey: PNZMKVSMIMMTJQ-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-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?

The IUPAC name of 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine (CID 170131910) is 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine.

What is the SMILES notation for 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?

The canonical SMILES for 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine is c1ccc2c(c1)ccc1c3cccc(-c4nc(-c5ccc6c(c5)oc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)c3ccc21.

What is the InChIKey of 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?

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

What are the key properties of 2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine?

2-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-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-chrysen-1-yl-4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazine is sourced from PubChem (CID 170131910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).