9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole

C45H30N4S — CID 166918955

About 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole

9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole (PubChem CID 166918955) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole
• PubChem CID: 166918955
• Molecular Formula: C45H30N4S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.22
• IUPAC Name: 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc4sc5ccccc5c4c3)n2)=CC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)C1
• InChI: InChI=1S/C45H30N4S/c1-2-11-30(12-3-1)43-46-44(48-45(47-43)33-23-26-42-38(28-33)37-17-6-9-20-41(37)50-42)32-14-10-13-31(27-32)29-21-24-34(25-22-29)49-39-18-7-4-15-35(39)36-16-5-8-19-40(36)49/h1-12,14-28,31H,13H2
• InChIKey: HGPFBWFCHDVKPT-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole (CID 166918955) is 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc4sc5ccccc5c4c3)n2)=CC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)C1.

What is the InChIKey of 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole?

The InChIKey is HGPFBWFCHDVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-2-11-30(12-3-1)43-46-44(48-45(47-43)33-23-26-42-38(28-33)37-17-6-9-20-41(37)50-42)32-14-10-13-31(27-32)29-21-24-34(25-22-29)49-39-18-7-4-15-35(39)36-16-5-8-19-40(36)49/h1-12,14-28,31H,13H2.

What are the key properties of 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole?

9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole has a molecular weight of 658.83 g/mol, XLogP of 11.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]carbazole is sourced from PubChem (CID 166918955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).