4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile

C57H34N4O — CID 166738009

About 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile

4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile (PubChem CID 166738009) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
• PubChem CID: 166738009
• Molecular Formula: C57H34N4O
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.27
• IUPAC Name: 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7ccccc67)cc5)n4)cc32)cc1
• InChI: InChI=1S/C57H34N4O/c58-35-36-21-23-37(24-22-36)42-29-31-49-47(33-42)46-16-6-7-18-48(46)57(49)50-19-8-9-20-52(50)62-53-32-30-43(34-51(53)57)56-60-54(40-12-2-1-3-13-40)59-55(61-56)41-27-25-39(26-28-41)45-17-10-14-38-11-4-5-15-44(38)45/h1-34H
• InChIKey: USANATYGHZIZKQ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?

The IUPAC name of 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile (CID 166738009) is 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile.

What is the SMILES notation for 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?

The canonical SMILES for 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc7ccccc67)cc5)n4)cc32)cc1.

What is the InChIKey of 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?

The InChIKey is USANATYGHZIZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c58-35-36-21-23-37(24-22-36)42-29-31-49-47(33-42)46-16-6-7-18-48(46)57(49)50-19-8-9-20-52(50)62-53-32-30-43(34-51(53)57)56-60-54(40-12-2-1-3-13-40)59-55(61-56)41-27-25-39(26-28-41)45-17-10-14-38-11-4-5-15-44(38)45/h1-34H.

What are the key properties of 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?

4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile has a molecular weight of 790.93 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile is sourced from PubChem (CID 166738009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).