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

C51H31N3O — CID 170926971

IUPAC2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
SMILES[2H]c1cc2c(oc3c([2H])cc(-c4ccc5ccccc5c4)c(-c4nc(-c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)nc(-c5ccc6ccccc6c5)n4)c32)c([2H])c1[2H]
InChIInChI=1S/C51H31N3O/c1-3-13-37-30-39(26-20-32(37)10-1)43-28-29-46-47(44-17-7-8-19-45(44)55-46)48(43)51-53-49(52-50(54-51)40-27-21-33-11-2-4-14-38(33)31-40)36-24-22-35(23-25-36)42-18-9-15-34-12-5-6-16-41(34)42/h1-31H/i5D,6D,7D,8D,9D,12D,15D,16D,18D,19D,29D
InChIKeyYTLDANWNSRNRJH-MHCBUKEZSA-N
MW712.90 g/mol
LogP13.57
Rot. Bonds5

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

2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170926971) has the molecular formula C51H31N3O and a molecular weight of 712.90 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
PubChem CID170926971
Molecular FormulaC51H31N3O
Molecular Weight712.90 g/mol
Exact Mass712.32
IUPAC Name2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
SMILES[2H]c1cc2c(oc3c([2H])cc(-c4ccc5ccccc5c4)c(-c4nc(-c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)nc(-c5ccc6ccccc6c5)n4)c32)c([2H])c1[2H]
InChIInChI=1S/C51H31N3O/c1-3-13-37-30-39(26-20-32(37)10-1)43-28-29-46-47(44-17-7-8-19-45(44)55-46)48(43)51-53-49(52-50(54-51)40-27-21-33-11-2-4-14-38(33)31-40)36-24-22-35(23-25-36)42-18-9-15-34-12-5-6-16-41(34)42/h1-31H/i5D,6D,7D,8D,9D,12D,15D,16D,18D,19D,29D
InChIKeyYTLDANWNSRNRJH-MHCBUKEZSA-N
XLogP13.57
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 169039958
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 170927337
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
2-naphthalen-2-yl-4-phenyl-6-(2-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 166741483
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(7-naphthalen-2-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 170691076
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 176767446
2-naphthalen-2-yl-4-phenyl-6-[2-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166742408
2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053834
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-methyl-6-naphthalen-2-yl-1,3,5-triazine
CID 168805950
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 169293319
2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053841
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 176767444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine (CID 170926971) is 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc(-c4ccc5ccccc5c4)c(-c4nc(-c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)nc(-c5ccc6ccccc6c5)n4)c32)c([2H])c1[2H].
What is the InChIKey of 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is YTLDANWNSRNRJH-MHCBUKEZSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-13-37-30-39(26-20-32(37)10-1)43-28-29-46-47(44-17-7-8-19-45(44)55-46)48(43)51-53-49(52-50(54-51)40-27-21-33-11-2-4-14-38(33)31-40)36-24-22-35(23-25-36)42-18-9-15-34-12-5-6-16-41(34)42/h1-31H/i5D,6D,7D,8D,9D,12D,15D,16D,18D,19D,29D.
What are the key properties of 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine?
2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 712.90 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(4,6,7,8-tetradeuterio-2-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170926971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).