2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine

C45H26ClN3S — CID 168845068

About 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine

2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 168845068) has the molecular formula C45H26ClN3S and a molecular weight of 676.24 g/mol. Its IUPAC name is 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 168845068
• Molecular Formula: C45H26ClN3S
• Molecular Weight: 676.24 g/mol
• Exact Mass: 675.15
• IUPAC Name: 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: Clc1nc(-c2cccc(-c3ccc4ccc(-c5ccc6ccc7ccccc7c6c5)cc4c3)c2)nc(-c2ccc3c(c2)sc2ccccc23)n1
• InChI: InChI=1S/C45H26ClN3S/c46-45-48-43(47-44(49-45)35-20-21-39-38-10-3-4-11-41(38)50-42(39)26-35)34-8-5-7-30(22-34)31-17-12-27-13-18-32(24-36(27)23-31)33-19-16-29-15-14-28-6-1-2-9-37(28)40(29)25-33/h1-26H
• InChIKey: KXUDSBPIDSIDHZ-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.24
LogP ≤ 5	13.02
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-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 168845068) is 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine is Clc1nc(-c2cccc(-c3ccc4ccc(-c5ccc6ccc7ccccc7c6c5)cc4c3)c2)nc(-c2ccc3c(c2)sc2ccccc23)n1.

What is the InChIKey of 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is KXUDSBPIDSIDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26ClN3S/c46-45-48-43(47-44(49-45)35-20-21-39-38-10-3-4-11-41(38)50-42(39)26-35)34-8-5-7-30(22-34)31-17-12-27-13-18-32(24-36(27)23-31)33-19-16-29-15-14-28-6-1-2-9-37(28)40(29)25-33/h1-26H.

What are the key properties of 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 676.24 g/mol, XLogP of 13.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-dibenzothiophen-3-yl-6-[3-(7-phenanthren-3-ylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 168845068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).