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

C45H28N4O — CID 166031257

IUPAC4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C45H28N4O/c46-29-31-27-28-36(35-22-11-10-21-34(31)35)43-47-42(30-15-4-1-5-16-30)48-44(49-43)37-23-14-25-39-41(37)50-40-26-13-12-24-38(40)45(39,32-17-6-2-7-18-32)33-19-8-3-9-20-33/h1-28H
InChIKeyVZERNHOLXMIZES-UHFFFAOYSA-N
MW640.75 g/mol
LogP10.39
Rot. Bonds5

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

4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (PubChem CID 166031257) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
PubChem CID166031257
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C45H28N4O/c46-29-31-27-28-36(35-22-11-10-21-34(31)35)43-47-42(30-15-4-1-5-16-30)48-44(49-43)37-23-14-25-39-41(37)50-40-26-13-12-24-38(40)45(39,32-17-6-2-7-18-32)33-19-8-3-9-20-33/h1-28H
InChIKeyVZERNHOLXMIZES-UHFFFAOYSA-N
XLogP10.39
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9,9-diphenylxanthen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146388535
2-[4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031227
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
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031208
4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile
CID 146362173
4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031344
2-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazine
CID 155650366
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031328

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (CID 166031257) is 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3Oc3ccccc3C4(c3ccccc3)c3ccccc3)n2)c2ccccc12.
What is the InChIKey of 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The InChIKey is VZERNHOLXMIZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O/c46-29-31-27-28-36(35-22-11-10-21-34(31)35)43-47-42(30-15-4-1-5-16-30)48-44(49-43)37-23-14-25-39-41(37)50-40-26-13-12-24-38(40)45(39,32-17-6-2-7-18-32)33-19-8-3-9-20-33/h1-28H.
What are the key properties of 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile has a molecular weight of 640.75 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 166031257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).