4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C61H50N4O — CID 166031454

About 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031454) has the molecular formula C61H50N4O and a molecular weight of 855.10 g/mol. Its IUPAC name is 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 166031454
• Molecular Formula: C61H50N4O
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.40
• IUPAC Name: 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3Oc3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)c5)c4)cc32)cc1
• InChI: InChI=1S/C61H50N4O/c1-59(2,3)48-27-31-50(32-28-48)61(51-33-29-49(30-34-51)60(4,5)6)52-20-10-11-21-54(52)66-55-35-26-46(38-53(55)61)44-17-12-16-43(36-44)45-18-13-19-47(37-45)58-64-56(41-14-8-7-9-15-41)63-57(65-58)42-24-22-40(39-62)23-25-42/h7-38H,1-6H3
• InChIKey: LZBCEVBLDZMFSN-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 166031454) is 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3Oc3ccc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)c5)c4)cc32)cc1.

What is the InChIKey of 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LZBCEVBLDZMFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4O/c1-59(2,3)48-27-31-50(32-28-48)61(51-33-29-49(30-34-51)60(4,5)6)52-20-10-11-21-54(52)66-55-35-26-46(38-53(55)61)44-17-12-16-43(36-44)45-18-13-19-47(37-45)58-64-56(41-14-8-7-9-15-41)63-57(65-58)42-24-22-40(39-62)23-25-42/h7-38H,1-6H3.

What are the key properties of 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 855.10 g/mol, XLogP of 15.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-[9,9-bis(4-tert-butylphenyl)xanthen-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).