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

C50H34N4O — CID 166031204

IUPAC4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)n3)cc21
InChIInChI=1S/C50H34N4O/c1-49(2)40-18-10-9-17-38(40)39-27-25-34(29-43(39)49)47-52-46(33-23-21-32(31-51)22-24-33)53-48(54-47)35-26-28-42-45(30-35)55-44-20-12-11-19-41(44)50(42,36-13-5-3-6-14-36)37-15-7-4-8-16-37/h3-30H,1-2H3
InChIKeyVZIYNIMZYXLKOV-UHFFFAOYSA-N
MW706.85 g/mol
LogP11.54
Rot. Bonds5

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

4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031204) has the molecular formula C50H34N4O and a molecular weight of 706.85 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID166031204
Molecular FormulaC50H34N4O
Molecular Weight706.85 g/mol
Exact Mass706.27
IUPAC Name4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)n3)cc21
InChIInChI=1S/C50H34N4O/c1-49(2)40-18-10-9-17-38(40)39-27-25-34(29-43(39)49)47-52-46(33-23-21-32(31-51)22-24-33)53-48(54-47)35-26-28-42-45(30-35)55-44-20-12-11-19-41(44)50(42,36-13-5-3-6-14-36)37-15-7-4-8-16-37/h3-30H,1-2H3
InChIKeyVZIYNIMZYXLKOV-UHFFFAOYSA-N
XLogP11.54
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 166031441
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
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-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031344
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
2-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031328
4-[4-[4-(9,9-diphenylxanthen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163439529
4-[2-(9,9-diphenylxanthen-2-yl)-6-phenylpyrimidin-4-yl]benzonitrile
CID 166031495
4-[4-[3-(9,9-diphenylxanthen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163690953
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 166031204) is 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)n3)cc21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is VZIYNIMZYXLKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4O/c1-49(2)40-18-10-9-17-38(40)39-27-25-34(29-43(39)49)47-52-46(33-23-21-32(31-51)22-24-33)53-48(54-47)35-26-28-42-45(30-35)55-44-20-12-11-19-41(44)50(42,36-13-5-3-6-14-36)37-15-7-4-8-16-37/h3-30H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 706.85 g/mol, XLogP of 11.54, 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-dimethylfluoren-2-yl)-6-(9,9-diphenylxanthen-3-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).