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

C45H27N3O2 — CID 177107375

IUPAC2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-10-28(11-4-1)29-18-20-30(21-19-29)34-15-9-17-39-42(34)37-25-23-33(27-41(37)50-39)45-47-43(31-12-5-2-6-13-31)46-44(48-45)32-22-24-36-35-14-7-8-16-38(35)49-40(36)26-32/h1-27H/i9D,15D,17D,23D,25D,27D
InChIKeyHAORTTBRZJIOKN-GWIFFHJRSA-N
MW647.77 g/mol
LogP12.01
Rot. Bonds5

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

2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 177107375) has the molecular formula C45H27N3O2 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
PubChem CID177107375
Molecular FormulaC45H27N3O2
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC Name2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3O2/c1-3-10-28(11-4-1)29-18-20-30(21-19-29)34-15-9-17-39-42(34)37-25-23-33(27-41(37)50-39)45-47-43(31-12-5-2-6-13-31)46-44(48-45)32-22-24-36-35-14-7-8-16-38(35)49-40(36)26-32/h1-27H/i9D,15D,17D,23D,25D,27D
InChIKeyHAORTTBRZJIOKN-GWIFFHJRSA-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-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107200
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107049
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
2-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
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-[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-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749025
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
2-(3,5-dimethylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-triphenylen-2-yl-1,3,5-triazine
CID 177107075
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
2-[8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512185

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine (CID 177107375) is 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c(-c2ccc(-c3ccccc3)cc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is HAORTTBRZJIOKN-GWIFFHJRSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-10-28(11-4-1)29-18-20-30(21-19-29)34-15-9-17-39-42(34)37-25-23-33(27-41(37)50-39)45-47-43(31-12-5-2-6-13-31)46-44(48-45)32-22-24-36-35-14-7-8-16-38(35)49-40(36)26-32/h1-27H/i9D,15D,17D,23D,25D,27D.
What are the key properties of 2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine?
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-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-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 177107375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).