4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C37H25FN4O — CID 168802826

IUPAC4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)Oc2cc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)ccc2-c2ccccc21
InChIInChI=1S/C37H25FN4O/c1-37(2)32-9-4-3-8-30(32)31-19-16-28(21-33(31)43-37)36-41-34(25-12-10-23(22-39)11-13-25)40-35(42-36)27-7-5-6-26(20-27)24-14-17-29(38)18-15-24/h3-21H,1-2H3
InChIKeyBDOTVOAUJAVGDG-UHFFFAOYSA-N
MW560.63 g/mol
LogP8.84
Rot. Bonds4

About 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 168802826) has the molecular formula C37H25FN4O and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID168802826
Molecular FormulaC37H25FN4O
Molecular Weight560.63 g/mol
Exact Mass560.20
IUPAC Name4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)Oc2cc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)ccc2-c2ccccc21
InChIInChI=1S/C37H25FN4O/c1-37(2)32-9-4-3-8-30(32)31-19-16-28(21-33(31)43-37)36-41-34(25-12-10-23(22-39)11-13-25)40-35(42-36)27-7-5-6-26(20-27)24-14-17-29(38)18-15-24/h3-21H,1-2H3
InChIKeyBDOTVOAUJAVGDG-UHFFFAOYSA-N
XLogP8.84
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(4-fluorophenyl)-6-phenyl-1,3,5-triazine
CID 168802767
4-[3-[4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170187918
4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 170188091
2-(6,6-dimethylbenzo[c]chromen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168802683
2-[3-[4-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-fluorophenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168803081
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-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[5'-[4-[4-[3-[4-[4-[4-[5'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 146362550
2-[4-[3-fluoro-5-[4-(6-methyl-6-phenylbenzo[c]chromen-3-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168802872
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
2-[2-(6,6-dimethylbenzo[c]chromen-3-yl)-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803005

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 168802826) is 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is CC1(C)Oc2cc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)ccc2-c2ccccc21.
What is the InChIKey of 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is BDOTVOAUJAVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FN4O/c1-37(2)32-9-4-3-8-30(32)31-19-16-28(21-33(31)43-37)36-41-34(25-12-10-23(22-39)11-13-25)40-35(42-36)27-7-5-6-26(20-27)24-14-17-29(38)18-15-24/h3-21H,1-2H3.
What are the key properties of 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 560.63 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 168802826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).