2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine

C51H40BrN3O — CID 167162501

IUPAC2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
SMILESCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3ccccc23)CC2CCCC(c3ccc(Br)c4ccccc34)(C2)C1
InChIInChI=1S/C51H40BrN3O/c1-50(29-32-13-12-28-51(30-32,31-50)42-26-27-43(52)37-19-8-7-18-36(37)42)41-25-24-38(34-16-5-6-17-35(34)41)48-53-47(33-14-3-2-4-15-33)54-49(55-48)40-21-11-23-45-46(40)39-20-9-10-22-44(39)56-45/h2-11,14-27,32H,12-13,28-31H2,1H3
InChIKeyKNRHFHYTWDGNTL-UHFFFAOYSA-N
MW790.81 g/mol
LogP14.02
Rot. Bonds5

About 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine

2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 167162501) has the molecular formula C51H40BrN3O and a molecular weight of 790.81 g/mol. Its IUPAC name is 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
PubChem CID167162501
Molecular FormulaC51H40BrN3O
Molecular Weight790.81 g/mol
Exact Mass789.24
IUPAC Name2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
SMILESCC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3ccccc23)CC2CCCC(c3ccc(Br)c4ccccc34)(C2)C1
InChIInChI=1S/C51H40BrN3O/c1-50(29-32-13-12-28-51(30-32,31-50)42-26-27-43(52)37-19-8-7-18-36(37)42)41-25-24-38(34-16-5-6-17-35(34)41)48-53-47(33-14-3-2-4-15-33)54-49(55-48)40-21-11-23-45-46(40)39-20-9-10-22-44(39)56-45/h2-11,14-27,32H,12-13,28-31H2,1H3
InChIKeyKNRHFHYTWDGNTL-UHFFFAOYSA-N
XLogP14.02
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.81
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile
CID 164818542
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
5-[1-(4-bromo-3-cyanophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 167162683
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-dibenzofuran-1-yl-4-phenyl-6-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 163459685
2-dibenzofuran-1-yl-4-phenyl-6-[5-(9-phenyldibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731902
2-[4-[4-(1-adamantyl)phenyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-(4-fluorophenyl)-1,3,5-triazine
CID 169054912
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
2-dibenzofuran-1-yl-4-(12,12-dimethyl-7H-indeno[1,2-a]fluoren-9-yl)-6-phenyl-1,3,5-triazine
CID 134218172
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2-dibenzofuran-1-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741540
2-dibenzofuran-1-yl-4-phenyl-6-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-1,3,5-triazine
CID 170722266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine (CID 167162501) is 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine is CC1(c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c3ccccc23)CC2CCCC(c3ccc(Br)c4ccccc34)(C2)C1.
What is the InChIKey of 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is KNRHFHYTWDGNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BrN3O/c1-50(29-32-13-12-28-51(30-32,31-50)42-26-27-43(52)37-19-8-7-18-36(37)42)41-25-24-38(34-16-5-6-17-35(34)41)48-53-47(33-14-3-2-4-15-33)54-49(55-48)40-21-11-23-45-46(40)39-20-9-10-22-44(39)56-45/h2-11,14-27,32H,12-13,28-31H2,1H3.
What are the key properties of 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine?
2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 790.81 g/mol, XLogP of 14.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167162501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).