2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H27N3O2 — CID 177112863

IUPAC2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccccc4)c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-22-24-31(25-23-30)43-46-44(35-18-11-21-39-41(35)33-16-7-9-19-37(33)49-39)48-45(47-43)36-26-32(29-14-5-2-6-15-29)27-40-42(36)34-17-8-10-20-38(34)50-40/h1-27H/i8D,10D,17D,20D,26D,27D
InChIKeyBADVIOXQEXCVAO-KVSDSNQSSA-N
MW647.77 g/mol
LogP12.01
Rot. Bonds5

About 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177112863) has the molecular formula C45H27N3O2 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID177112863
Molecular FormulaC45H27N3O2
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC Name2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccccc4)c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-22-24-31(25-23-30)43-46-44(35-18-11-21-39-41(35)33-16-7-9-19-37(33)49-39)48-45(47-43)36-26-32(29-14-5-2-6-15-29)27-40-42(36)34-17-8-10-20-38(34)50-40/h1-27H/i8D,10D,17D,20D,26D,27D
InChIKeyBADVIOXQEXCVAO-KVSDSNQSSA-N
XLogP12.01
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-dibenzofuran-4-yl-4-phenyl-6-[2,6,8-trideuterio-3-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 170926945
2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 177107360
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-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053841
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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 168770189
2-dibenzofuran-1-yl-4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 177107250
1,2,3,4-tetradeuterio-9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275312
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177112863) is 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccccc4)c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[2H].
What is the InChIKey of 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is BADVIOXQEXCVAO-KVSDSNQSSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-22-24-31(25-23-30)43-46-44(35-18-11-21-39-41(35)33-16-7-9-19-37(33)49-39)48-45(47-43)36-26-32(29-14-5-2-6-15-29)27-40-42(36)34-17-8-10-20-38(34)50-40/h1-27H/i8D,10D,17D,20D,26D,27D.
What are the key properties of 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 647.77 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-(2,4,6,7,8,9-hexadeuterio-3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177112863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).