2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine

C47H29N3O — CID 170927048

IUPAC2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine
SMILES[2H]c1cc([2H])c2oc3c([2H])cc([2H])c(-c4nc(-c5ccc(-c6cccc7ccccc67)c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)nc(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])n4)c3c2c1
InChIInChI=1S/C47H29N3O/c1-2-13-32(14-3-1)41-29-35(26-27-38(41)37-20-10-17-31-15-6-7-18-36(31)37)46-48-45(34-25-24-30-12-4-5-16-33(30)28-34)49-47(50-46)40-21-11-23-43-44(40)39-19-8-9-22-42(39)51-43/h1-29H/i1D,2D,3D,4D,5D,8D,12D,13D,14D,16D,21D,22D,23D,24D,25D,28D
InChIKeyVAJRUPJSAXXPFH-RGEPSZQCSA-N
MW667.87 g/mol
LogP12.41
Rot. Bonds5

About 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine

2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170927048) has the molecular formula C47H29N3O and a molecular weight of 667.87 g/mol. Its IUPAC name is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine
PubChem CID170927048
Molecular FormulaC47H29N3O
Molecular Weight667.87 g/mol
Exact Mass667.33
IUPAC Name2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine
SMILES[2H]c1cc([2H])c2oc3c([2H])cc([2H])c(-c4nc(-c5ccc(-c6cccc7ccccc67)c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)nc(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])n4)c3c2c1
InChIInChI=1S/C47H29N3O/c1-2-13-32(14-3-1)41-29-35(26-27-38(41)37-20-10-17-31-15-6-7-18-36(31)37)46-48-45(34-25-24-30-12-4-5-16-33(30)28-34)49-47(50-46)40-21-11-23-43-44(40)39-19-8-9-22-42(39)51-43/h1-29H/i1D,2D,3D,4D,5D,8D,12D,13D,14D,16D,21D,22D,23D,24D,25D,28D
InChIKeyVAJRUPJSAXXPFH-RGEPSZQCSA-N
XLogP12.41
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,5,6-tetradeuterio-4-phenanthren-3-ylphenyl)-1,3,5-triazine
CID 170926683
2-(2,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)-4-naphthalen-2-yl-6-[3-naphthalen-2-yl-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 176616683
2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053903
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-4-yldibenzofuran-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170927074
2-dibenzofuran-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168731930
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170941903
2-dibenzofuran-1-yl-4-[2,4,6,7,8,9-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176765250
2-(4-dibenzofuran-1-ylphenyl)-4-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 176767408
2-[5-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)naphthalen-1-yl]-4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170941859
2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 170926834
2-dibenzofuran-1-yl-4-[4-(2,8-dideuteriodibenzofuran-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171457215
2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170926860

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine (CID 170927048) is 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine is [2H]c1cc([2H])c2oc3c([2H])cc([2H])c(-c4nc(-c5ccc(-c6cccc7ccccc67)c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)nc(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])n4)c3c2c1.
What is the InChIKey of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is VAJRUPJSAXXPFH-RGEPSZQCSA-N. The full InChI is InChI=1S/C47H29N3O/c1-2-13-32(14-3-1)41-29-35(26-27-38(41)37-20-10-17-31-15-6-7-18-36(31)37)46-48-45(34-25-24-30-12-4-5-16-33(30)28-34)49-47(50-46)40-21-11-23-43-44(40)39-19-8-9-22-42(39)51-43/h1-29H/i1D,2D,3D,4D,5D,8D,12D,13D,14D,16D,21D,22D,23D,24D,25D,28D.
What are the key properties of 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine?
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 667.87 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-[4-naphthalen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,4,6,8-tetradeuteriodibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170927048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).