2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine

C51H37N3S — CID 134198977

About 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine (PubChem CID 134198977) has the molecular formula C51H37N3S and a molecular weight of 723.95 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
• PubChem CID: 134198977
• Molecular Formula: C51H37N3S
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.27
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
• SMILES: C1=CC(c2nc(C3=c4c(sc5ccc(-c6cccc(-c7ccccc7-c7ccc(-c8ccccc8)cc7)c6)cc45)=CCC3)nc(-c3ccccc3)n2)=CCC1
• InChI: InChI=1S/C51H37N3S/c1-4-14-34(15-5-1)35-26-28-36(29-27-35)42-22-10-11-23-43(42)41-21-12-20-39(32-41)40-30-31-46-45(33-40)48-44(24-13-25-47(48)55-46)51-53-49(37-16-6-2-7-17-37)52-50(54-51)38-18-8-3-9-19-38/h1-2,4-8,10-12,14-23,25-33H,3,9,13,24H2
• InChIKey: WVZLLHXAKIHHRZ-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine (CID 134198977) is 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine is C1=CC(c2nc(C3=c4c(sc5ccc(-c6cccc(-c7ccccc7-c7ccc(-c8ccccc8)cc7)c6)cc45)=CCC3)nc(-c3ccccc3)n2)=CCC1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?

The InChIKey is WVZLLHXAKIHHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S/c1-4-14-34(15-5-1)35-26-28-36(29-27-35)42-22-10-11-23-43(42)41-21-12-20-39(32-41)40-30-31-46-45(33-40)48-44(24-13-25-47(48)55-46)51-53-49(37-16-6-2-7-17-37)52-50(54-51)38-18-8-3-9-19-38/h1-2,4-8,10-12,14-23,25-33H,3,9,13,24H2.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine has a molecular weight of 723.95 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-[2-(4-phenylphenyl)phenyl]phenyl]-2,3-dihydrodibenzothiophen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 134198977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).