4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C53H34N4O — CID 166031308

IUPAC4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-36-27-29-39(30-28-36)50-55-51(57-52(56-50)45-22-11-10-21-43(45)37-15-4-1-5-16-37)40-33-31-38(32-34-40)44-23-14-25-47-49(44)58-48-26-13-12-24-46(48)53(47,41-17-6-2-7-18-41)42-19-8-3-9-20-42/h1-34H
InChIKeyLBUQZYHVGMXVIN-UHFFFAOYSA-N
MW742.88 g/mol
LogP12.57
Rot. Bonds7

About 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031308) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID166031308
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N4O/c54-35-36-27-29-39(30-28-36)50-55-51(57-52(56-50)45-22-11-10-21-43(45)37-15-4-1-5-16-37)40-33-31-38(32-34-40)44-23-14-25-47-49(44)58-48-26-13-12-24-46(48)53(47,41-17-6-2-7-18-41)42-19-8-3-9-20-42/h1-34H
InChIKeyLBUQZYHVGMXVIN-UHFFFAOYSA-N
XLogP12.57
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031429
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031227
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
2-(9,9-diphenylxanthen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146388535
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
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
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
CID 161128839
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 166031257
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 166031308) is 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4cccc5c4Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is LBUQZYHVGMXVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c54-35-36-27-29-39(30-28-36)50-55-51(57-52(56-50)45-22-11-10-21-43(45)37-15-4-1-5-16-37)40-33-31-38(32-34-40)44-23-14-25-47-49(44)58-48-26-13-12-24-46(48)53(47,41-17-6-2-7-18-41)42-19-8-3-9-20-42/h1-34H.
What are the key properties of 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 742.88 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).