2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine

C55H37N3S — CID 166995664

About 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 166995664) has the molecular formula C55H37N3S and a molecular weight of 771.99 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 166995664
• Molecular Formula: C55H37N3S
• Molecular Weight: 771.99 g/mol
• Exact Mass: 771.27
• IUPAC Name: 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)cc4)cccc32)c2ccccc21
• InChI: InChI=1S/C55H37N3S/c1-54(2)43-21-9-11-23-45(43)55(46-24-12-10-22-44(46)54)42-20-8-6-18-41(42)50-38(19-14-25-47(50)55)34-27-29-36(30-28-34)52-56-51(35-15-4-3-5-16-35)57-53(58-52)37-31-32-40-39-17-7-13-26-48(39)59-49(40)33-37/h3-33H,1-2H3
• InChIKey: KXVSDJZTQLAYSG-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.99
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 166995664) is 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)cc4)cccc32)c2ccccc21.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is KXVSDJZTQLAYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3S/c1-54(2)43-21-9-11-23-45(43)55(46-24-12-10-22-44(46)54)42-20-8-6-18-41(42)50-38(19-14-25-47(50)55)34-27-29-36(30-28-34)52-56-51(35-15-4-3-5-16-35)57-53(58-52)37-31-32-40-39-17-7-13-26-48(39)59-49(40)33-37/h3-33H,1-2H3.

What are the key properties of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 771.99 g/mol, XLogP of 13.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166995664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).