2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine

C46H31N3O — CID 167008224

IUPAC2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2=CC(Cc3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6ccc(-c7cccc8ccccc78)cc6c45)n3)=CCC2C=C1
InChIInChI=1S/C46H31N3O/c1-3-12-33-25-29(19-20-30(33)9-1)26-43-47-45(36-22-21-31-10-2-4-13-34(31)27-36)49-46(48-43)39-17-8-18-42-44(39)40-28-35(23-24-41(40)50-42)38-16-7-14-32-11-5-6-15-37(32)38/h1-19,21-25,27-28,30H,20,26H2
InChIKeyXKQHMFUUYMDHNS-UHFFFAOYSA-N
MW641.77 g/mol
LogP11.62
Rot. Bonds5

About 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine

2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 167008224) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
PubChem CID167008224
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
SMILESC1=CC2=CC(Cc3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6ccc(-c7cccc8ccccc78)cc6c45)n3)=CCC2C=C1
InChIInChI=1S/C46H31N3O/c1-3-12-33-25-29(19-20-30(33)9-1)26-43-47-45(36-22-21-31-10-2-4-13-34(31)27-36)49-46(48-43)39-17-8-18-42-44(39)40-28-35(23-24-41(40)50-42)38-16-7-14-32-11-5-6-15-37(32)38/h1-19,21-25,27-28,30H,20,26H2
InChIKeyXKQHMFUUYMDHNS-UHFFFAOYSA-N
XLogP11.62
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

2,4-dinaphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166742708
2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 166742425
2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741491
2-(8-naphthalen-1-yldibenzofuran-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 166741458
2-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742908
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 166743692
2-naphthalen-2-yl-4-[4-(8-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167182694
2-naphthalen-2-yl-4-(8-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 174316506
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927
2-naphthalen-1-yl-4-naphthalen-2-yl-6-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 166848576
2-[8-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 170246748
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742412

Frequently Asked Questions

What is the IUPAC name of 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine (CID 167008224) is 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine is C1=CC2=CC(Cc3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6ccc(-c7cccc8ccccc78)cc6c45)n3)=CCC2C=C1.
What is the InChIKey of 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is XKQHMFUUYMDHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-3-12-33-25-29(19-20-30(33)9-1)26-43-47-45(36-22-21-31-10-2-4-13-34(31)27-36)49-46(48-43)39-17-8-18-42-44(39)40-28-35(23-24-41(40)50-42)38-16-7-14-32-11-5-6-15-37(32)38/h1-19,21-25,27-28,30H,20,26H2.
What are the key properties of 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine?
2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 641.77 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4a-dihydronaphthalen-2-ylmethyl)-4-naphthalen-2-yl-6-(8-naphthalen-1-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 167008224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).