4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C41H33FN4O — CID 170188091

IUPAC4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc1C(C)(C)O2
InChIInChI=1S/C41H33FN4O/c1-40(2,3)31-16-20-36-34(23-31)33-19-15-30(22-35(33)41(4,5)47-36)39-45-37(27-11-9-25(24-43)10-12-27)44-38(46-39)29-8-6-7-28(21-29)26-13-17-32(42)18-14-26/h6-23H,1-5H3
InChIKeyWZABMABTPKEPFB-UHFFFAOYSA-N
MW616.74 g/mol
LogP10.14
Rot. Bonds4

About 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170188091) has the molecular formula C41H33FN4O and a molecular weight of 616.74 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID170188091
Molecular FormulaC41H33FN4O
Molecular Weight616.74 g/mol
Exact Mass616.26
IUPAC Name4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc1C(C)(C)O2
InChIInChI=1S/C41H33FN4O/c1-40(2,3)31-16-20-36-34(23-31)33-19-15-30(22-35(33)41(4,5)47-36)39-45-37(27-11-9-25(24-43)10-12-27)44-38(46-39)29-8-6-7-28(21-29)26-13-17-32(42)18-14-26/h6-23H,1-5H3
InChIKeyWZABMABTPKEPFB-UHFFFAOYSA-N
XLogP10.14
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(6,6-dimethylbenzo[c]chromen-3-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 168802826
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-[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-[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
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
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
4-[4-(9,9-dimethylfluoren-2-yl)-6-[3-(9,9-diphenylxanthen-2-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 166031441
2-(2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153287761

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 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) is 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is CC(C)(C)c1ccc2c(c1)-c1ccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cccc(-c5ccc(F)cc5)c4)n3)cc1C(C)(C)O2.
What is the InChIKey of 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is WZABMABTPKEPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33FN4O/c1-40(2,3)31-16-20-36-34(23-31)33-19-15-30(22-35(33)41(4,5)47-36)39-45-37(27-11-9-25(24-43)10-12-27)44-38(46-39)29-8-6-7-28(21-29)26-13-17-32(42)18-14-26/h6-23H,1-5H3.
What are the key properties of 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 616.74 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170188091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).