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

C56H38N4O — CID 166031441

IUPAC4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)n3)cc21
InChIInChI=1S/C56H38N4O/c1-55(2)46-21-10-9-20-44(46)45-30-28-41(34-48(45)55)54-59-52(37-26-24-36(35-57)25-27-37)58-53(60-54)40-15-13-14-38(32-40)39-29-31-51-49(33-39)56(42-16-5-3-6-17-42,43-18-7-4-8-19-43)47-22-11-12-23-50(47)61-51/h3-34H,1-2H3
InChIKeyVWNNOUZKUNUOMC-UHFFFAOYSA-N
MW782.95 g/mol
LogP13.21
Rot. Bonds6

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

4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031441) has the molecular formula C56H38N4O and a molecular weight of 782.95 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID166031441
Molecular FormulaC56H38N4O
Molecular Weight782.95 g/mol
Exact Mass782.30
IUPAC Name4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)n3)cc21
InChIInChI=1S/C56H38N4O/c1-55(2)46-21-10-9-20-44(46)45-30-28-41(34-48(45)55)54-59-52(37-26-24-36(35-57)25-27-37)58-53(60-54)40-15-13-14-38(32-40)39-29-31-51-49(33-39)56(42-16-5-3-6-17-42,43-18-7-4-8-19-43)47-22-11-12-23-50(47)61-51/h3-34H,1-2H3
InChIKeyVWNNOUZKUNUOMC-UHFFFAOYSA-N
XLogP13.21
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031204
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
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
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[4-(9,9-diphenylxanthen-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 163506983
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 166031441) is 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5O6)c4)n3)cc21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VWNNOUZKUNUOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4O/c1-55(2)46-21-10-9-20-44(46)45-30-28-41(34-48(45)55)54-59-52(37-26-24-36(35-57)25-27-37)58-53(60-54)40-15-13-14-38(32-40)39-29-31-51-49(33-39)56(42-16-5-3-6-17-42,43-18-7-4-8-19-43)47-22-11-12-23-50(47)61-51/h3-34H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 782.95 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).