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

C43H27N3O — CID 176767444

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4nc(-c5cccc(-c6c([2H])c([2H])c([2H])c7oc8c([2H])c([2H])c([2H])c([2H])c8c67)c5)nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])n4)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C43H27N3O/c1-3-11-28(12-4-1)30-21-22-32-26-35(24-23-31(32)25-30)43-45-41(29-13-5-2-6-14-29)44-42(46-43)34-16-9-15-33(27-34)36-18-10-20-39-40(36)37-17-7-8-19-38(37)47-39/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,17D,18D,19D,20D
InChIKeyMJFDGRYBFBDCJF-WAIZHDDESA-N
MW618.81 g/mol
LogP11.26
Rot. Bonds5

About 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

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 (PubChem CID 176767444) has the molecular formula C43H27N3O and a molecular weight of 618.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176767444
Molecular FormulaC43H27N3O
Molecular Weight618.81 g/mol
Exact Mass618.32
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4nc(-c5cccc(-c6c([2H])c([2H])c([2H])c7oc8c([2H])c([2H])c([2H])c([2H])c8c67)c5)nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])n4)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C43H27N3O/c1-3-11-28(12-4-1)30-21-22-32-26-35(24-23-31(32)25-30)43-45-41(29-13-5-2-6-14-29)44-42(46-43)34-16-9-15-33(27-34)36-18-10-20-39-40(36)37-17-7-8-19-38(37)47-39/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,17D,18D,19D,20D
InChIKeyMJFDGRYBFBDCJF-WAIZHDDESA-N
XLogP11.26
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926439
1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,6,7,8,9-heptadeuteriodibenzofuran
CID 171731297
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-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 176775320
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
2-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 176767401
2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168731730
2-[2,3,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748893
2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176767414
2-[8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512185
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4nc(-c5cccc(-c6c([2H])c([2H])c([2H])c7oc8c([2H])c([2H])c([2H])c([2H])c8c67)c5)nc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])n4)ccc3c2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is MJFDGRYBFBDCJF-WAIZHDDESA-N. The full InChI is InChI=1S/C43H27N3O/c1-3-11-28(12-4-1)30-21-22-32-26-35(24-23-31(32)25-30)43-45-41(29-13-5-2-6-14-29)44-42(46-43)34-16-9-15-33(27-34)36-18-10-20-39-40(36)37-17-7-8-19-38(37)47-39/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,12D,13D,14D,17D,18D,19D,20D.
What are the key properties of 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?
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 has a molecular weight of 618.81 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).