2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine

C51H37N3OS — CID 166744592

About 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine

2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine (PubChem CID 166744592) has the molecular formula C51H37N3OS and a molecular weight of 739.94 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine
• PubChem CID: 166744592
• Molecular Formula: C51H37N3OS
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.27
• IUPAC Name: 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5oc6c(c45)CCC=C6c4cccc5sc6cc(-c7ccccc7)ccc6c45)c3)n2)CCC1
• InChI: InChI=1S/C51H37N3OS/c1-4-14-32(15-5-1)35-28-29-41-45(31-35)56-44-27-13-23-39(47(41)44)40-24-11-25-42-46-38(22-12-26-43(46)55-48(40)42)36-20-10-21-37(30-36)51-53-49(33-16-6-2-7-17-33)52-50(54-51)34-18-8-3-9-19-34/h1-2,4-8,10,12-18,20-24,26-31,34H,3,9,11,19,25H2
• InChIKey: HQFQVLQIALIOIO-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine (CID 166744592) is 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5oc6c(c45)CCC=C6c4cccc5sc6cc(-c7ccccc7)ccc6c45)c3)n2)CCC1.

What is the InChIKey of 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine?

The InChIKey is HQFQVLQIALIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3OS/c1-4-14-32(15-5-1)35-28-29-41-45(31-35)56-44-27-13-23-39(47(41)44)40-24-11-25-42-46-38(22-12-26-43(46)55-48(40)42)36-20-10-21-37(30-36)51-53-49(33-16-6-2-7-17-33)52-50(54-51)34-18-8-3-9-19-34/h1-2,4-8,10,12-18,20-24,26-31,34H,3,9,11,19,25H2.

What are the key properties of 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine?

2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine has a molecular weight of 739.94 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 166744592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).