4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile

C57H34N4O — CID 157175356

About 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile

4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile (PubChem CID 157175356) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
• PubChem CID: 157175356
• Molecular Formula: C57H34N4O
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.27
• IUPAC Name: 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc3c(c4ccccc24)-c2ccccc2C32c3ccccc3Oc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc32)cc1
• InChI: InChI=1S/C57H34N4O/c58-35-36-26-28-38(29-27-36)46-34-50-52(44-19-8-7-18-43(44)46)45-20-9-10-22-47(45)57(50)48-23-11-12-25-51(48)62-53-42(21-13-24-49(53)57)37-30-32-41(33-31-37)56-60-54(39-14-3-1-4-15-39)59-55(61-56)40-16-5-2-6-17-40/h1-34H
• InChIKey: CXQURQCSGQMUQY-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-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile?

The IUPAC name of 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile (CID 157175356) is 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile.

What is the SMILES notation for 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile?

The canonical SMILES for 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(c4ccccc24)-c2ccccc2C32c3ccccc3Oc3c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc32)cc1.

What is the InChIKey of 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile?

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

What are the key properties of 4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile?

4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-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-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile is sourced from PubChem (CID 157175356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).